(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

C26H31N3O3 — CID 57214266

IUPAC(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
SMILESCO[C@@](C)(NC(=O)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@H]3C[C@H]21)c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(32-2,19-10-4-3-5-11-19)27-25(31)29-15-8-13-21-23(29)17-22-20-12-7-6-9-18(20)14-16-28(22)24(21)30/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,27,31)/t21-,22-,23-,26-/m1/s1
InChIKeyMPFJAHKFXRCWNV-ICLZECGLSA-N
MW433.55 g/mol
LogP3.83
Rot. Bonds3

About (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

(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 (PubChem CID 57214266) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57214266
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(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
SMILESCO[C@@](C)(NC(=O)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@H]3C[C@H]21)c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(32-2,19-10-4-3-5-11-19)27-25(31)29-15-8-13-21-23(29)17-22-20-12-7-6-9-18(20)14-16-28(22)24(21)30/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,27,31)/t21-,22-,23-,26-/m1/s1
InChIKeyMPFJAHKFXRCWNV-ICLZECGLSA-N
XLogP3.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(8aS,12aR,13aR)-N-[(1R)-1-methoxy-1-(4-methoxyphenyl)ethyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 70368019
(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,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
(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
(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
(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
(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)-3,4-dimethoxy-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 18636211
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(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
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
CID 22166810

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@](C)(NC(=O)N1CCC[C@H]2C(=O)N3CCc4ccccc4[C@H]3C[C@H]21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MPFJAHKFXRCWNV-ICLZECGLSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(32-2,19-10-4-3-5-11-19)27-25(31)29-15-8-13-21-23(29)17-22-20-12-7-6-9-18(20)14-16-28(22)24(21)30/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,27,31)/t21-,22-,23-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.55 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57214266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).