(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

C31H41N3O3 — CID 88606375

IUPAC(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
SMILESCCCCCCON(C(=O)c1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@H]21)[C@H](C)c1ccccc1
InChIInChI=1S/C31H41N3O3/c1-3-4-5-9-19-37-34(22(2)23-11-7-6-8-12-23)30(35)25-14-15-26-24(20-25)16-18-33-29(26)21-28-27(31(33)36)13-10-17-32-28/h6-8,11-12,14-15,20,22,27-29,32H,3-5,9-10,13,16-19,21H2,1-2H3/t22-,27+,28+,29-/m1/s1
InChIKeyKFBJEAFKXCWGDG-KZNIJNHCSA-N
MW503.69 g/mol
LogP5.60
Rot. Bonds9

About (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

(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 (PubChem CID 88606375) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88606375
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name(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
SMILESCCCCCCON(C(=O)c1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@H]21)[C@H](C)c1ccccc1
InChIInChI=1S/C31H41N3O3/c1-3-4-5-9-19-37-34(22(2)23-11-7-6-8-12-23)30(35)25-14-15-26-24(20-25)16-18-33-29(26)21-28-27(31(33)36)13-10-17-32-28/h6-8,11-12,14-15,20,22,27-29,32H,3-5,9-10,13,16-19,21H2,1-2H3/t22-,27+,28+,29-/m1/s1
InChIKeyKFBJEAFKXCWGDG-KZNIJNHCSA-N
XLogP5.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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,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
(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57179195
(8aS,12aS,13aS)-3-ethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636438
(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
N-methyl-2-(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-N-propan-2-ylacetamide
CID 103195731
4-(N-tetradecoxyanilino)benzamide
CID 174322917
3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 57112435
2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46855998

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCON(C(=O)c1ccc2c(c1)CCN1C(=O)[C@H]3CCCN[C@H]3C[C@H]21)[C@H](C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KFBJEAFKXCWGDG-KZNIJNHCSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-3-4-5-9-19-37-34(22(2)23-11-7-6-8-12-23)30(35)25-14-15-26-24(20-25)16-18-33-29(26)21-28-27(31(33)36)13-10-17-32-28/h6-8,11-12,14-15,20,22,27-29,32H,3-5,9-10,13,16-19,21H2,1-2H3/t22-,27+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88606375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).