(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

C26H31N3O2 — CID 70360633

IUPAC(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
SMILESCc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2
InChIInChI=1S/C26H31N3O2/c1-16-13-19-10-12-29-23(15-22-20(26(29)31)9-6-11-27-22)24(19)21(14-16)25(30)28-17(2)18-7-4-3-5-8-18/h3-5,7-8,13-14,17,20,22-23,27H,6,9-12,15H2,1-2H3,(H,28,30)/t17-,20+,22+,23+/m1/s1
InChIKeyIXRLFEBIOUEZAA-BHVFFLMSSA-N
MW417.55 g/mol
LogP3.68
Rot. Bonds3

About (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

(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 (PubChem CID 70360633) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70360633
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(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
SMILESCc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2
InChIInChI=1S/C26H31N3O2/c1-16-13-19-10-12-29-23(15-22-20(26(29)31)9-6-11-27-22)24(19)21(14-16)25(30)28-17(2)18-7-4-3-5-8-18/h3-5,7-8,13-14,17,20,22-23,27H,6,9-12,15H2,1-2H3,(H,28,30)/t17-,20+,22+,23+/m1/s1
InChIKeyIXRLFEBIOUEZAA-BHVFFLMSSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(8aS,12aS,13aR)-N-hexoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
CID 88606375
(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one
CID 57141634
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
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2.
What is the InChIKey of (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?
The InChIKey is IXRLFEBIOUEZAA-BHVFFLMSSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16-13-19-10-12-29-23(15-22-20(26(29)31)9-6-11-27-22)24(19)21(14-16)25(30)28-17(2)18-7-4-3-5-8-18/h3-5,7-8,13-14,17,20,22-23,27H,6,9-12,15H2,1-2H3,(H,28,30)/t17-,20+,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.55 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70360633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).