8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H25NOS — CID 17237462

IUPAC8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccsc1C1Nc2ccc(OCC(C)C)cc2C2C=CCC21
InChIInChI=1S/C21H25NOS/c1-13(2)12-23-15-7-8-19-18(11-15)16-5-4-6-17(16)20(22-19)21-14(3)9-10-24-21/h4-5,7-11,13,16-17,20,22H,6,12H2,1-3H3
InChIKeySFFRSVPJGJAXKO-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.92
Rot. Bonds4

About 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237462) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17237462
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccsc1C1Nc2ccc(OCC(C)C)cc2C2C=CCC21
InChIInChI=1S/C21H25NOS/c1-13(2)12-23-15-7-8-19-18(11-15)16-5-4-6-17(16)20(22-19)21-14(3)9-10-24-21/h4-5,7-11,13,16-17,20,22H,6,12H2,1-3H3
InChIKeySFFRSVPJGJAXKO-UHFFFAOYSA-N
XLogP5.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236339
N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237411
N,N-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237518
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241778
7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237387
8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237539
4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236644
N-methyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237424
4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237494
8-(2-ethoxyethoxy)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241788
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237462) is 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccsc1C1Nc2ccc(OCC(C)C)cc2C2C=CCC21.
What is the InChIKey of 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SFFRSVPJGJAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-13(2)12-23-15-7-8-19-18(11-15)16-5-4-6-17(16)20(22-19)21-14(3)9-10-24-21/h4-5,7-11,13,16-17,20,22H,6,12H2,1-3H3.
What are the key properties of 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 339.50 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).