(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

C29H37N3O3 — CID 70367969

IUPAC(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCC(C)COc1cccc([C@@H](C)NC(=O)N2CCC[C@@H]3C(=O)N4CCc5ccccc5[C@@H]4C[C@@H]32)c1
InChIInChI=1S/C29H37N3O3/c1-19(2)18-35-23-10-6-9-22(16-23)20(3)30-29(34)32-14-7-12-25-27(32)17-26-24-11-5-4-8-21(24)13-15-31(26)28(25)33/h4-6,8-11,16,19-20,25-27H,7,12-15,17-18H2,1-3H3,(H,30,34)/t20-,25+,26+,27+/m1/s1
InChIKeyNLJXJNZYMSQOBX-FLXBVFITSA-N
MW475.63 g/mol
LogP5.10
Rot. Bonds5

About (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide

(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (PubChem CID 70367969) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
PubChem CID70367969
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
SMILESCC(C)COc1cccc([C@@H](C)NC(=O)N2CCC[C@@H]3C(=O)N4CCc5ccccc5[C@@H]4C[C@@H]32)c1
InChIInChI=1S/C29H37N3O3/c1-19(2)18-35-23-10-6-9-22(16-23)20(3)30-29(34)32-14-7-12-25-27(32)17-26-24-11-5-4-8-21(24)13-15-31(26)28(25)33/h4-6,8-11,16,19-20,25-27H,7,12-15,17-18H2,1-3H3,(H,30,34)/t20-,25+,26+,27+/m1/s1
InChIKeyNLJXJNZYMSQOBX-FLXBVFITSA-N
XLogP5.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide with MolForge

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Related Compounds

(8aS,12aS,13aS)-N-[(1R)-1-(3-methoxyphenyl)propyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57319651
3-methoxy-8-oxo-N-[(1R)-1-phenylethyl]-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18641432
(8aR,12aR,13aS)-N-[(1R)-2-fluoro-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70360771
(8aS,12aR,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368041
(8aR,12aS,13aR)-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367836
(8aS,12aS,13aS)-3-ethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636438
(8aR,12aR,13aR)-3-(2-methylpropyl)-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636219
(8aR,12aR,13aR)-N-[(1R)-1-methoxy-1-phenylethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57214266
(8aR,12aS,13aS)-N-[(1R)-1-phenylethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 15086884
(8aS,12aS,13aR)-3-methoxy-2-methyl-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636412
2-(2,4-dimethoxyphenyl)-N-[1-(3-ethoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 60600352
(8aR,12aS,13aR)-N-[(1R)-2-hydroxy-1-(3-hydroxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70367989

Frequently Asked Questions

What is the IUPAC name of (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide (CID 70367969) is (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is CC(C)COc1cccc([C@@H](C)NC(=O)N2CCC[C@@H]3C(=O)N4CCc5ccccc5[C@@H]4C[C@@H]32)c1.
What is the InChIKey of (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
The InChIKey is NLJXJNZYMSQOBX-FLXBVFITSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-19(2)18-35-23-10-6-9-22(16-23)20(3)30-29(34)32-14-7-12-25-27(32)17-26-24-11-5-4-8-21(24)13-15-31(26)28(25)33/h4-6,8-11,16,19-20,25-27H,7,12-15,17-18H2,1-3H3,(H,30,34)/t20-,25+,26+,27+/m1/s1.
What are the key properties of (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide?
(8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aS,13aS)-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 70367969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).