7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H21NS — CID 17237387

IUPAC7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(C)c2c(c1)NC(c1sccc1C)C1CC=CC21
InChIInChI=1S/C19H21NS/c1-11-9-13(3)17-14-5-4-6-15(14)18(20-16(17)10-11)19-12(2)7-8-21-19/h4-5,7-10,14-15,18,20H,6H2,1-3H3
InChIKeyYXRZROVWJUNPAN-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.50
Rot. Bonds1

About 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237387) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17237387
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(C)c2c(c1)NC(c1sccc1C)C1CC=CC21
InChIInChI=1S/C19H21NS/c1-11-9-13(3)17-14-5-4-6-15(14)18(20-16(17)10-11)19-12(2)7-8-21-19/h4-5,7-10,14-15,18,20H,6H2,1-3H3
InChIKeyYXRZROVWJUNPAN-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237387) is 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c2c(c1)NC(c1sccc1C)C1CC=CC21.
What is the InChIKey of 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YXRZROVWJUNPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-11-9-13(3)17-14-5-4-6-15(14)18(20-16(17)10-11)19-12(2)7-8-21-19/h4-5,7-10,14-15,18,20H,6H2,1-3H3.
What are the key properties of 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 295.45 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).