(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

C27H36N2O3 — CID 91225941

IUPAC(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
SMILESCOc1ccc(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)N(C)C2=O)cc1
InChIInChI=1S/C27H36N2O3/c1-26-14-5-6-21(26)19-11-12-23-27(2,22(19)13-15-26)16-20(25(31)29(23)3)24(30)28-17-7-9-18(32-4)10-8-17/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,28,30)/t19-,21-,22+,23?,26-,27+/m0/s1
InChIKeyARFBRVSCSVZRRU-RZCVHGIQSA-N
MW436.60 g/mol
LogP5.03
Rot. Bonds3

About (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

(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 (PubChem CID 91225941) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91225941
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(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
SMILESCOc1ccc(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)N(C)C2=O)cc1
InChIInChI=1S/C27H36N2O3/c1-26-14-5-6-21(26)19-11-12-23-27(2,22(19)13-15-26)16-20(25(31)29(23)3)24(30)28-17-7-9-18(32-4)10-8-17/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,28,30)/t19-,21-,22+,23?,26-,27+/m0/s1
InChIKeyARFBRVSCSVZRRU-RZCVHGIQSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,9aS,9bR,11aS)-N-[4-bromo-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 91588677
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91414122
(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
2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 11339905
(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
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 58752667
N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide
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CID 145186977
2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4119150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)N(C)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is ARFBRVSCSVZRRU-RZCVHGIQSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-26-14-5-6-21(26)19-11-12-23-27(2,22(19)13-15-26)16-20(25(31)29(23)3)24(30)28-17-7-9-18(32-4)10-8-17/h7-10,16,19,21-23H,5-6,11-15H2,1-4H3,(H,28,30)/t19-,21-,22+,23?,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.60 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91225941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).