(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C29H43NO — CID 70257280

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C(c2ccccc2C(C)(C)C)C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H43NO/c1-27(2,3)22-11-8-7-10-19(22)21-18-29(5)24-15-17-28(4)16-9-12-23(28)20(24)13-14-25(29)30(6)26(21)31/h7-8,10-11,20-21,23-25H,9,12-18H2,1-6H3/t20-,21?,23-,24-,25+,28-,29+/m0/s1
InChIKeyLBGDHQIMHQRNLR-JAOPZXHNSA-N
MW421.67 g/mol
LogP6.93
Rot. Bonds1

About (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70257280) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70257280
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C(c2ccccc2C(C)(C)C)C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H43NO/c1-27(2,3)22-11-8-7-10-19(22)21-18-29(5)24-15-17-28(4)16-9-12-23(28)20(24)13-14-25(29)30(6)26(21)31/h7-8,10-11,20-21,23-25H,9,12-18H2,1-6H3/t20-,21?,23-,24-,25+,28-,29+/m0/s1
InChIKeyLBGDHQIMHQRNLR-JAOPZXHNSA-N
XLogP6.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70257280) is (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C(c2ccccc2C(C)(C)C)C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is LBGDHQIMHQRNLR-JAOPZXHNSA-N. The full InChI is InChI=1S/C29H43NO/c1-27(2,3)22-11-8-7-10-19(22)21-18-29(5)24-15-17-28(4)16-9-12-23(28)20(24)13-14-25(29)30(6)26(21)31/h7-8,10-11,20-21,23-25H,9,12-18H2,1-6H3/t20-,21?,23-,24-,25+,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 421.67 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-8-(2-tert-butylphenyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70257280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).