4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine

C24H21ClN2 — CID 17239479

IUPAC4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
SMILESClc1ccccc1C1Nc2ccc(Nc3ccccc3)cc2C2C=CCC21
InChIInChI=1S/C24H21ClN2/c25-22-12-5-4-9-20(22)24-19-11-6-10-18(19)21-15-17(13-14-23(21)27-24)26-16-7-2-1-3-8-16/h1-10,12-15,18-19,24,26-27H,11H2
InChIKeyKYTWVCZEIXBTCK-UHFFFAOYSA-N
MW372.90 g/mol
LogP6.91
Rot. Bonds3

About 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine

4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine (PubChem CID 17239479) has the molecular formula C24H21ClN2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
PubChem CID17239479
Molecular FormulaC24H21ClN2
Molecular Weight372.90 g/mol
Exact Mass372.14
IUPAC Name4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
SMILESClc1ccccc1C1Nc2ccc(Nc3ccccc3)cc2C2C=CCC21
InChIInChI=1S/C24H21ClN2/c25-22-12-5-4-9-20(22)24-19-11-6-10-18(19)21-15-17(13-14-23(21)27-24)26-16-7-2-1-3-8-16/h1-10,12-15,18-19,24,26-27H,11H2
InChIKeyKYTWVCZEIXBTCK-UHFFFAOYSA-N
XLogP6.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
N-[(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 6963432
4-(8-anilino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238203
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547521
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193615
2-(8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17240577
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678021

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The IUPAC name of 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine (CID 17239479) is 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The canonical SMILES for 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine is Clc1ccccc1C1Nc2ccc(Nc3ccccc3)cc2C2C=CCC21.
What is the InChIKey of 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
The InChIKey is KYTWVCZEIXBTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2/c25-22-12-5-4-9-20(22)24-19-11-6-10-18(19)21-15-17(13-14-23(21)27-24)26-16-7-2-1-3-8-16/h1-10,12-15,18-19,24,26-27H,11H2.
What are the key properties of 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine?
4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine has a molecular weight of 372.90 g/mol, XLogP of 6.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine is sourced from PubChem (CID 17239479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).