4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H24ClNO — CID 17239424

IUPAC4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)COc1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C22H24ClNO/c1-14(2)13-25-20-8-4-7-19-17-5-3-6-18(17)21(24-22(19)20)15-9-11-16(23)12-10-15/h3-5,7-12,14,17-18,21,24H,6,13H2,1-2H3
InChIKeyJTAGMKXKYHRMCZ-UHFFFAOYSA-N
MW353.89 g/mol
LogP6.20
Rot. Bonds4

About 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239424) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17239424
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)COc1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C22H24ClNO/c1-14(2)13-25-20-8-4-7-19-17-5-3-6-18(17)21(24-22(19)20)15-9-11-16(23)12-10-15/h3-5,7-12,14,17-18,21,24H,6,13H2,1-2H3
InChIKeyJTAGMKXKYHRMCZ-UHFFFAOYSA-N
XLogP6.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 56.20
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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Related Compounds

N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline
CID 17237304
6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236966
4-(4-chlorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239425
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144457
6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239140
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
6-(2-ethoxyethoxy)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238144
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677787
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239424) is 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)COc1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JTAGMKXKYHRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO/c1-14(2)13-25-20-8-4-7-19-17-5-3-6-18(17)21(24-22(19)20)15-9-11-16(23)12-10-15/h3-5,7-12,14,17-18,21,24H,6,13H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 353.89 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).