(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

C28H39NO — CID 70257333

IUPAC(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
SMILESCC(C)(C)c1ccc(C2=C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)cc1
InChIInChI=1S/C28H39NO/c1-26(2,3)19-10-8-18(9-11-19)21-17-28(5)23-14-16-27(4)15-6-7-22(27)20(23)12-13-24(28)29-25(21)30/h8-11,17,20,22-24H,6-7,12-16H2,1-5H3,(H,29,30)/t20-,22-,23-,24+,27-,28+/m0/s1
InChIKeyYFGSQYYIRYKDNI-SQDDDLEWSA-N
MW405.63 g/mol
LogP6.50
Rot. Bonds1

About (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

(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 (PubChem CID 70257333) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70257333
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(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
SMILESCC(C)(C)c1ccc(C2=C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)cc1
InChIInChI=1S/C28H39NO/c1-26(2,3)19-10-8-18(9-11-19)21-17-28(5)23-14-16-27(4)15-6-7-22(27)20(23)12-13-24(28)29-25(21)30/h8-11,17,20,22-24H,6-7,12-16H2,1-5H3,(H,29,30)/t20-,22-,23-,24+,27-,28+/m0/s1
InChIKeyYFGSQYYIRYKDNI-SQDDDLEWSA-N
XLogP6.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(C2=C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YFGSQYYIRYKDNI-SQDDDLEWSA-N. The full InChI is InChI=1S/C28H39NO/c1-26(2,3)19-10-8-18(9-11-19)21-17-28(5)23-14-16-27(4)15-6-7-22(27)20(23)12-13-24(28)29-25(21)30/h8-11,17,20,22-24H,6-7,12-16H2,1-5H3,(H,29,30)/t20-,22-,23-,24+,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.63 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70257333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).