(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

C25H28ClN3O2 — CID 70360945

IUPAC(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
SMILESC[C@@H](NC(=O)c1cc(Cl)cc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2)c1ccccc1
InChIInChI=1S/C25H28ClN3O2/c1-15(16-6-3-2-4-7-16)28-24(30)20-13-18(26)12-17-9-11-29-22(23(17)20)14-21-19(25(29)31)8-5-10-27-21/h2-4,6-7,12-13,15,19,21-22,27H,5,8-11,14H2,1H3,(H,28,30)/t15-,19+,21+,22+/m1/s1
InChIKeyVOIARRBERMYWFF-QTLGSODGSA-N
MW437.97 g/mol
LogP4.03
Rot. Bonds3

About (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

(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 (PubChem CID 70360945) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70360945
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(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
SMILESC[C@@H](NC(=O)c1cc(Cl)cc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2)c1ccccc1
InChIInChI=1S/C25H28ClN3O2/c1-15(16-6-3-2-4-7-16)28-24(30)20-13-18(26)12-17-9-11-29-22(23(17)20)14-21-19(25(29)31)8-5-10-27-21/h2-4,6-7,12-13,15,19,21-22,27H,5,8-11,14H2,1H3,(H,28,30)/t15-,19+,21+,22+/m1/s1
InChIKeyVOIARRBERMYWFF-QTLGSODGSA-N
XLogP4.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
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
(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
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903620
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](NC(=O)c1cc(Cl)cc2c1[C@@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VOIARRBERMYWFF-QTLGSODGSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-15(16-6-3-2-4-7-16)28-24(30)20-13-18(26)12-17-9-11-29-22(23(17)20)14-21-19(25(29)31)8-5-10-27-21/h2-4,6-7,12-13,15,19,21-22,27H,5,8-11,14H2,1H3,(H,28,30)/t15-,19+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.97 g/mol, XLogP of 4.03, 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-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 is sourced from PubChem (CID 70360945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).