(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

C27H33N3O3 — CID 57319651

IUPAC(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
SMILESCC[C@@H](NC(=O)N1CCC[C@@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@@H]21)c1cccc(OC)c1
InChIInChI=1S/C27H33N3O3/c1-3-23(19-9-6-10-20(16-19)33-2)28-27(32)30-14-7-12-22-25(30)17-24-21-11-5-4-8-18(21)13-15-29(24)26(22)31/h4-6,8-11,16,22-25H,3,7,12-15,17H2,1-2H3,(H,28,32)/t22-,23+,24-,25-/m0/s1
InChIKeyXXJGORDNAROJLK-NDBXHCKUSA-N
MW447.58 g/mol
LogP4.47
Rot. Bonds4

About (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

(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 (PubChem CID 57319651) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57319651
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(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
SMILESCC[C@@H](NC(=O)N1CCC[C@@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@@H]21)c1cccc(OC)c1
InChIInChI=1S/C27H33N3O3/c1-3-23(19-9-6-10-20(16-19)33-2)28-27(32)30-14-7-12-22-25(30)17-24-21-11-5-4-8-18(21)13-15-29(24)26(22)31/h4-6,8-11,16,22-25H,3,7,12-15,17H2,1-2H3,(H,28,32)/t22-,23+,24-,25-/m0/s1
InChIKeyXXJGORDNAROJLK-NDBXHCKUSA-N
XLogP4.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](NC(=O)N1CCC[C@@H]2C(=O)N3CCc4ccccc4[C@@H]3C[C@@H]21)c1cccc(OC)c1.
What is the InChIKey of (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?
The InChIKey is XXJGORDNAROJLK-NDBXHCKUSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-23(19-9-6-10-20(16-19)33-2)28-27(32)30-14-7-12-22-25(30)17-24-21-11-5-4-8-18(21)13-15-29(24)26(22)31/h4-6,8-11,16,22-25H,3,7,12-15,17H2,1-2H3,(H,28,32)/t22-,23+,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.58 g/mol, XLogP of 4.47, 4 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-methoxyphenyl)propyl]-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 57319651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).