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

C23H27NO2 — CID 17236339

IUPAC4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc(OCC(C)C)cc3C3C=CCC32)cc1
InChIInChI=1S/C23H27NO2/c1-15(2)14-26-18-11-12-22-21(13-18)19-5-4-6-20(19)23(24-22)16-7-9-17(25-3)10-8-16/h4-5,7-13,15,19-20,23-24H,6,14H2,1-3H3
InChIKeyHYRYUTXPKKXURZ-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.56
Rot. Bonds5

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

4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236339) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17236339
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc(OCC(C)C)cc3C3C=CCC32)cc1
InChIInChI=1S/C23H27NO2/c1-15(2)14-26-18-11-12-22-21(13-18)19-5-4-6-20(19)23(24-22)16-7-9-17(25-3)10-8-16/h4-5,7-13,15,19-20,23-24H,6,14H2,1-3H3
InChIKeyHYRYUTXPKKXURZ-UHFFFAOYSA-N
XLogP5.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.56
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

8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236644
8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237462
4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile
CID 7305157
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
4-(4-chlorophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239422
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236339) is 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3ccc(OCC(C)C)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HYRYUTXPKKXURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15(2)14-26-18-11-12-22-21(13-18)19-5-4-6-20(19)23(24-22)16-7-9-17(25-3)10-8-16/h4-5,7-13,15,19-20,23-24H,6,14H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 349.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).