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CAS 1629057-08-4 1H-Pyrrole-2,5-dione, 1-[3-(11,12-didehydrodibenz[b,f]azocin-5(6H)-yl)-3-oxopropyl]- molecular structure lightbox
CAS RN: 1629057-08-4

1H-Pyrrole-2,5-dione, 1-[3-(11,12-didehydrodibenz[b,f]azocin-5(6H)-yl)-3-oxopropyl]-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251111 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: SSC-070430
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1629057-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1629057-08-4 / 1-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]pyrrole-2,5-dione

Standard CAS: 1629057-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629057-08-4
Multi CAS
No
Molecular Formula
C22H16N2O3
Molecular Weight
356.400000
Exact Mass
356.116092
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCN4C(=O)C=CC4=O
InChI
InChI=1S/C22H16N2O3/c25-20-11-12-21(26)23(20)14-13-22(27)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8,11-12H,13-15H2
InChIKey
RFDKLONYIFDOBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
100.53
TPSA
57.69

LogP / Solubility

WLOGP
2.25
MLOGP
2
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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