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

C28H40N2O3 — CID 69355607

IUPAC(3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3OC)CC[C@@H]12
InChIInChI=1S/C28H40N2O3/c1-5-30-24-13-10-18-19-11-12-21(26(32)29-22-8-6-7-9-23(22)33-4)27(19,2)16-14-20(18)28(24,3)17-15-25(30)31/h6-9,18-21,24H,5,10-17H2,1-4H3,(H,29,32)/t18-,19-,20+,21?,24?,27-,28+/m0/s1
InChIKeyZEKBDUQNFMAPQF-FBOZOPHHSA-N
MW452.64 g/mol
LogP5.50
Rot. Bonds4

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

(3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 69355607) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID69355607
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3OC)CC[C@@H]12
InChIInChI=1S/C28H40N2O3/c1-5-30-24-13-10-18-19-11-12-21(26(32)29-22-8-6-7-9-23(22)33-4)27(19,2)16-14-20(18)28(24,3)17-15-25(30)31/h6-9,18-21,24H,5,10-17H2,1-4H3,(H,29,32)/t18-,19-,20+,21?,24?,27-,28+/m0/s1
InChIKeyZEKBDUQNFMAPQF-FBOZOPHHSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 69355607) is (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3ccccc3OC)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is ZEKBDUQNFMAPQF-FBOZOPHHSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-5-30-24-13-10-18-19-11-12-21(26(32)29-22-8-6-7-9-23(22)33-4)27(19,2)16-14-20(18)28(24,3)17-15-25(30)31/h6-9,18-21,24H,5,10-17H2,1-4H3,(H,29,32)/t18-,19-,20+,21?,24?,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 5.50, 4 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)-6-ethyl-N-(2-methoxyphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 69355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).