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

C27H33N3O2 — CID 69355019

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccc(C#N)cc3)CC[C@@H]12
InChIInChI=1S/C27H33N3O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(31)30(23)3)20(26)9-10-22(26)25(32)29-18-6-4-17(16-28)5-7-18/h4-7,11,19-22H,8-10,12-15H2,1-3H3,(H,29,32)/t19-,20-,21+,22?,26-,27+/m0/s1
InChIKeyVSKYVVXLPDDXOB-SWZSTJEUSA-N
MW431.58 g/mol
LogP5.10
Rot. Bonds2

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

(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 69355019) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID69355019
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccc(C#N)cc3)CC[C@@H]12
InChIInChI=1S/C27H33N3O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(31)30(23)3)20(26)9-10-22(26)25(32)29-18-6-4-17(16-28)5-7-18/h4-7,11,19-22H,8-10,12-15H2,1-3H3,(H,29,32)/t19-,20-,21+,22?,26-,27+/m0/s1
InChIKeyVSKYVVXLPDDXOB-SWZSTJEUSA-N
XLogP5.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 69355019) is (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccc(C#N)cc3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is VSKYVVXLPDDXOB-SWZSTJEUSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(31)30(23)3)20(26)9-10-22(26)25(32)29-18-6-4-17(16-28)5-7-18/h4-7,11,19-22H,8-10,12-15H2,1-3H3,(H,29,32)/t19-,20-,21+,22?,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 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)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 69355019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).