(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C28H39NO2S — CID 67685699

IUPAC(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCc5ccc(S(C)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H39NO2S/c1-27-17-15-24-22(12-14-25-28(24,2)18-16-26(30)29(25)3)23(27)13-9-20(27)8-5-19-6-10-21(11-7-19)32(4)31/h6-7,10-11,16,18,20,22-25H,5,8-9,12-15,17H2,1-4H3/t20-,22-,23-,24-,25+,27+,28+,32?/m0/s1
InChIKeyGNYUXUAGUNSRMU-TXSRDIIWSA-N
MW453.69 g/mol
LogP5.61
Rot. Bonds4

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 67685699) has the molecular formula C28H39NO2S and a molecular weight of 453.69 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID67685699
Molecular FormulaC28H39NO2S
Molecular Weight453.69 g/mol
Exact Mass453.27
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCc5ccc(S(C)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H39NO2S/c1-27-17-15-24-22(12-14-25-28(24,2)18-16-26(30)29(25)3)23(27)13-9-20(27)8-5-19-6-10-21(11-7-19)32(4)31/h6-7,10-11,16,18,20,22-25H,5,8-9,12-15,17H2,1-4H3/t20-,22-,23-,24-,25+,27+,28+,32?/m0/s1
InChIKeyGNYUXUAGUNSRMU-TXSRDIIWSA-N
XLogP5.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67685699) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCc5ccc(S(C)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is GNYUXUAGUNSRMU-TXSRDIIWSA-N. The full InChI is InChI=1S/C28H39NO2S/c1-27-17-15-24-22(12-14-25-28(24,2)18-16-26(30)29(25)3)23(27)13-9-20(27)8-5-19-6-10-21(11-7-19)32(4)31/h6-7,10-11,16,18,20,22-25H,5,8-9,12-15,17H2,1-4H3/t20-,22-,23-,24-,25+,27+,28+,32?/m0/s1.
What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 453.69 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67685699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).