(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

C27H46N2O2 — CID 118718175

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-18-28-25(31)22-12-11-20-19-10-13-23-27(3,17-15-24(30)29-23)21(19)14-16-26(20,22)2/h19-23H,4-18H2,1-3H3,(H,28,31)(H,29,30)/t19-,20-,21-,22+,23?,26-,27+/m0/s1
InChIKeyOPEDKDZTBILGTO-YGEZMTIESA-N
MW430.68 g/mol
LogP5.60
Rot. Bonds8

About (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 118718175) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID118718175
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-18-28-25(31)22-12-11-20-19-10-13-23-27(3,17-15-24(30)29-23)21(19)14-16-26(20,22)2/h19-23H,4-18H2,1-3H3,(H,28,31)(H,29,30)/t19-,20-,21-,22+,23?,26-,27+/m0/s1
InChIKeyOPEDKDZTBILGTO-YGEZMTIESA-N
XLogP5.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 118718175) is (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is OPEDKDZTBILGTO-YGEZMTIESA-N. The full InChI is InChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-18-28-25(31)22-12-11-20-19-10-13-23-27(3,17-15-24(30)29-23)21(19)14-16-26(20,22)2/h19-23H,4-18H2,1-3H3,(H,28,31)(H,29,30)/t19-,20-,21-,22+,23?,26-,27+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 430.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 118718175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).