7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H23NS — CID 17244357

IUPAC7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCSc1ccc(C2Nc3cc(C)cc(C)c3C3C=CCC32)cc1
InChIInChI=1S/C21H23NS/c1-13-11-14(2)20-17-5-4-6-18(17)21(22-19(20)12-13)15-7-9-16(23-3)10-8-15/h4-5,7-12,17-18,21-22H,6H2,1-3H3
InChIKeyOFHQWPHTAFONDN-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.85
Rot. Bonds2

About 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17244357) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17244357
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCSc1ccc(C2Nc3cc(C)cc(C)c3C3C=CCC32)cc1
InChIInChI=1S/C21H23NS/c1-13-11-14(2)20-17-5-4-6-18(17)21(22-19(20)12-13)15-7-9-16(23-3)10-8-15/h4-5,7-12,17-18,21-22H,6H2,1-3H3
InChIKeyOFHQWPHTAFONDN-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

4-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237218
4-[(3aR,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879959
7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2869459
4-(3-chlorophenyl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238547
5-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237725
4-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238215
7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237387
4-[4-[(3aS,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 11905354
(3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678095
(3aR,4R,9bS)-4-(2-chlorophenyl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1278318
(3aS,4R,9bR)-7,9-dimethyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677727
(3aS,4R,9bS)-7,9-dichloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26090571

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17244357) is 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CSc1ccc(C2Nc3cc(C)cc(C)c3C3C=CCC32)cc1.
What is the InChIKey of 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is OFHQWPHTAFONDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-13-11-14(2)20-17-5-4-6-18(17)21(22-19(20)12-13)15-7-9-16(23-3)10-8-15/h4-5,7-12,17-18,21-22H,6H2,1-3H3.
What are the key properties of 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 321.49 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17244357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).