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CAS 1330765-76-8 Tert-Butyl 5-Oxo-6,7-Dihydro-5H-Spiro[[1,6]Naphthyridine-8,4′-Piperidine]-1′-Carboxylate molecular structure lightbox
CAS RN: 1330765-76-8

Tert-Butyl 5-Oxo-6,7-Dihydro-5H-Spiro[[1,6]Naphthyridine-8,4′-Piperidine]-1′-Carboxylate

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  • Product code: starshine_CAS1330765-76-8
  • Purity/Analytical Methods: >99.0%
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1330765-76-8 / tert-butyl 5-oxospiro[6,7-dihydro-1,6-naphthyridine-8,4'-piperidine]-1'-carboxylate

Standard CAS: 1330765-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330765-76-8
Multi CAS
No
Molecular Formula
C17H23N3O3
Molecular Weight
317.400000
Exact Mass
317.173942
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C3=C2N=CC=C3
InChI
InChI=1S/C17H23N3O3/c1-16(2,3)23-15(22)20-9-6-17(7-10-20)11-19-14(21)12-5-4-8-18-13(12)17/h4-5,8H,6-7,9-11H2,1-3H3,(H,19,21)
InChIKey
DJFBDYSETMLRIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.29
TPSA
71.53

LogP / Solubility

WLOGP
2.09
MLOGP
1.86
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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