(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

C31H41N3O3 — CID 70360629

IUPAC(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
SMILESCCCCCCOc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2
InChIInChI=1S/C31H41N3O3/c1-3-4-5-9-17-37-24-18-23-14-16-34-28(20-27-25(31(34)36)13-10-15-32-27)29(23)26(19-24)30(35)33-21(2)22-11-7-6-8-12-22/h6-8,11-12,18-19,21,25,27-28,32H,3-5,9-10,13-17,20H2,1-2H3,(H,33,35)/t21-,25+,27+,28-/m1/s1
InChIKeyISHKTEBVUQIINK-NZHOUOPXSA-N
MW503.69 g/mol
LogP5.33
Rot. Bonds9

About (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

(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 (PubChem CID 70360629) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70360629
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name(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
SMILESCCCCCCOc1cc2c(c(C(=O)N[C@H](C)c3ccccc3)c1)[C@H]1C[C@@H]3NCCC[C@@H]3C(=O)N1CC2
InChIInChI=1S/C31H41N3O3/c1-3-4-5-9-17-37-24-18-23-14-16-34-28(20-27-25(31(34)36)13-10-15-32-27)29(23)26(19-24)30(35)33-21(2)22-11-7-6-8-12-22/h6-8,11-12,18-19,21,25,27-28,32H,3-5,9-10,13-17,20H2,1-2H3,(H,33,35)/t21-,25+,27+,28-/m1/s1
InChIKeyISHKTEBVUQIINK-NZHOUOPXSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 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,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,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,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 57155393
(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
(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
2-[(4-pentoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2463988
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,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 56979048
2-[(4-butoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 8714570
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCOc1cc2c(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,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?
The InChIKey is ISHKTEBVUQIINK-NZHOUOPXSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-3-4-5-9-17-37-24-18-23-14-16-34-28(20-27-25(31(34)36)13-10-15-32-27)29(23)26(19-24)30(35)33-21(2)22-11-7-6-8-12-22/h6-8,11-12,18-19,21,25,27-28,32H,3-5,9-10,13-17,20H2,1-2H3,(H,33,35)/t21-,25+,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.69 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70360629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).