(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide

C27H35N3O3 — CID 70360651

IUPAC(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
SMILESCOc1c(C(=O)N[C@H](C)c2ccccc2)cc2c(c1OC)[C@H]1C[C@H]3NCCC[C@H]3CN1CC2
InChIInChI=1S/C27H35N3O3/c1-17(18-8-5-4-6-9-18)29-27(31)21-14-19-11-13-30-16-20-10-7-12-28-22(20)15-23(30)24(19)26(33-3)25(21)32-2/h4-6,8-9,14,17,20,22-23,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t17-,20+,22-,23-/m1/s1
InChIKeyCQSWJSMLBSZYMW-OMZJQYJESA-N
MW449.60 g/mol
LogP3.87
Rot. Bonds5

About (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide

(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide (PubChem CID 70360651) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
PubChem CID70360651
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
SMILESCOc1c(C(=O)N[C@H](C)c2ccccc2)cc2c(c1OC)[C@H]1C[C@H]3NCCC[C@H]3CN1CC2
InChIInChI=1S/C27H35N3O3/c1-17(18-8-5-4-6-9-18)29-27(31)21-14-19-11-13-30-16-20-10-7-12-28-22(20)15-23(30)24(19)26(33-3)25(21)32-2/h4-6,8-9,14,17,20,22-23,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t17-,20+,22-,23-/m1/s1
InChIKeyCQSWJSMLBSZYMW-OMZJQYJESA-N
XLogP3.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide with MolForge

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Related Compounds

(8aR,12aS,13aS)-2,3-dimethyl-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70367978
(8aR,12aR,13aR)-1,4-dimethoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-2-carboxamide
CID 70360947
(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57120161
(8aS,12aS,13aS)-3-methyl-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360633
(8aS,12aS,13aS)-3-chloro-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360945
(8aS,12aS,13aR)-3-hexoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360629
(8aR,12aS,13aS)-N-chloro-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-4-carboxamide
CID 18641103
(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
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450
N-[(1R)-1-phenylethyl]azepane-2-carboxamide
CID 78996687

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide?
The IUPAC name of (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide (CID 70360651) is (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide.
What is the SMILES notation for (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide?
The canonical SMILES for (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide is COc1c(C(=O)N[C@H](C)c2ccccc2)cc2c(c1OC)[C@H]1C[C@H]3NCCC[C@H]3CN1CC2.
What is the InChIKey of (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide?
The InChIKey is CQSWJSMLBSZYMW-OMZJQYJESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(18-8-5-4-6-9-18)29-27(31)21-14-19-11-13-30-16-20-10-7-12-28-22(20)15-23(30)24(19)26(33-3)25(21)32-2/h4-6,8-9,14,17,20,22-23,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t17-,20+,22-,23-/m1/s1.
What are the key properties of (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide?
(8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-1,2-dimethoxy-N-[(1R)-1-phenylethyl]-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide is sourced from PubChem (CID 70360651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).