(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C26H33NO2 — CID 57309787

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H33NO2/c1-16-4-6-17(7-5-16)24(29)21-10-9-19-18-8-11-22-26(3,15-13-23(28)27-22)20(18)12-14-25(19,21)2/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,28)/t18-,19-,20+,21?,22?,25-,26+/m0/s1
InChIKeyKULADJJZPPUHTK-DCOBPKOZSA-N
MW391.56 g/mol
LogP5.09
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 57309787) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-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,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID57309787
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H33NO2/c1-16-4-6-17(7-5-16)24(29)21-10-9-19-18-8-11-22-26(3,15-13-23(28)27-22)20(18)12-14-25(19,21)2/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,28)/t18-,19-,20+,21?,22?,25-,26+/m0/s1
InChIKeyKULADJJZPPUHTK-DCOBPKOZSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-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,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-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,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 57309787) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-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,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-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,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is Cc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is KULADJJZPPUHTK-DCOBPKOZSA-N. The full InChI is InChI=1S/C26H33NO2/c1-16-4-6-17(7-5-16)24(29)21-10-9-19-18-8-11-22-26(3,15-13-23(28)27-22)20(18)12-14-25(19,21)2/h4-7,13,15,18-22H,8-12,14H2,1-3H3,(H,27,28)/t18-,19-,20+,21?,22?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 391.56 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(4-methylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57309787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).