(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

C27H35N3O — CID 70367978

IUPAC(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
SMILESCc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C27H35N3O/c1-17-14-21-11-13-30-16-22-10-7-12-28-23(22)15-24(30)26(21)25(18(17)2)27(31)29-19(3)20-8-5-4-6-9-20/h4-6,8-9,14,19,22-24,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t19-,22-,23+,24+/m1/s1
InChIKeyAXVGVRASXXPWJT-JFTIXFDTSA-N
MW417.60 g/mol
LogP4.47
Rot. Bonds3

About (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

(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 (PubChem CID 70367978) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70367978
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name(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
SMILESCc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C27H35N3O/c1-17-14-21-11-13-30-16-22-10-7-12-28-23(22)15-24(30)26(21)25(18(17)2)27(31)29-19(3)20-8-5-4-6-9-20/h4-6,8-9,14,19,22-24,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t19-,22-,23+,24+/m1/s1
InChIKeyAXVGVRASXXPWJT-JFTIXFDTSA-N
XLogP4.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57120161
(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-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,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
CID 57142890
(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636279
(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57203888
(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
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1C)[C@@H]1C[C@@H]3NCCC[C@@H]3CN1CC2.
What is the InChIKey of (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?
The InChIKey is AXVGVRASXXPWJT-JFTIXFDTSA-N. The full InChI is InChI=1S/C27H35N3O/c1-17-14-21-11-13-30-16-22-10-7-12-28-23(22)15-24(30)26(21)25(18(17)2)27(31)29-19(3)20-8-5-4-6-9-20/h4-6,8-9,14,19,22-24,28H,7,10-13,15-16H2,1-3H3,(H,29,31)/t19-,22-,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.60 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70367978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).