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

C25H32N2O3 — CID 57073280

IUPAC(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccccc4O)=C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C25H32N2O3/c1-24-12-5-6-17(24)15-9-10-21-25(2,18(15)11-13-24)14-16(23(30)27-21)22(29)26-19-7-3-4-8-20(19)28/h3-4,7-8,14-15,17-18,21,28H,5-6,9-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,18+,21?,24-,25+/m0/s1
InChIKeyBDJKXOTVDGZGGZ-JVWDVLSLSA-N
MW408.54 g/mol
LogP4.39
Rot. Bonds2

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

(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57073280) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57073280
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccccc4O)=C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C25H32N2O3/c1-24-12-5-6-17(24)15-9-10-21-25(2,18(15)11-13-24)14-16(23(30)27-21)22(29)26-19-7-3-4-8-20(19)28/h3-4,7-8,14-15,17-18,21,28H,5-6,9-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,18+,21?,24-,25+/m0/s1
InChIKeyBDJKXOTVDGZGGZ-JVWDVLSLSA-N
XLogP4.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

(3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57004855
(3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57043120
(3aS,3bS,9aS,9bR,11aS)-N-[bis(4-methoxyphenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57201034
(3aS,3bS,9aS,9bR,11aS)-N-(2-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57015500
(3aS,3bS,5aR,9aS,9bS,11aS)-8-(4-tert-butylphenyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70257333
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57258487
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(3-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91344679
(3aS,3bS,9aS,9bR,11aS)-N-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91225941
methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate
CID 57194997
(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91398176
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 90927141
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
CID 57323884

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57073280) is (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)Nc4ccccc4O)=C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is BDJKXOTVDGZGGZ-JVWDVLSLSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-24-12-5-6-17(24)15-9-10-21-25(2,18(15)11-13-24)14-16(23(30)27-21)22(29)26-19-7-3-4-8-20(19)28/h3-4,7-8,14-15,17-18,21,28H,5-6,9-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,18+,21?,24-,25+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-N-(2-hydroxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57073280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).