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

C26H33N3O2 — CID 57062634

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccc(C#N)cc4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H33N3O2/c1-25-12-3-4-20(25)18-9-10-22-26(2,21(18)11-13-25)14-19(24(31)29-22)23(30)28-17-7-5-16(15-27)6-8-17/h5-8,18-22H,3-4,9-14H2,1-2H3,(H,28,30)(H,29,31)/t18-,19?,20-,21+,22?,25-,26+/m0/s1
InChIKeyUMLGSPBUUMKWEW-OIOTYJRKSA-N
MW419.57 g/mol
LogP4.63
Rot. Bonds2

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

(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57062634) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57062634
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccc(C#N)cc4)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H33N3O2/c1-25-12-3-4-20(25)18-9-10-22-26(2,21(18)11-13-25)14-19(24(31)29-22)23(30)28-17-7-5-16(15-27)6-8-17/h5-8,18-22H,3-4,9-14H2,1-2H3,(H,28,30)(H,29,31)/t18-,19?,20-,21+,22?,25-,26+/m0/s1
InChIKeyUMLGSPBUUMKWEW-OIOTYJRKSA-N
XLogP4.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57062634) is (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccc(C#N)cc4)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is UMLGSPBUUMKWEW-OIOTYJRKSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25-12-3-4-20(25)18-9-10-22-26(2,21(18)11-13-25)14-19(24(31)29-22)23(30)28-17-7-5-16(15-27)6-8-17/h5-8,18-22H,3-4,9-14H2,1-2H3,(H,28,30)(H,29,31)/t18-,19?,20-,21+,22?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57062634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).