(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H21BrClNO — CID 21215830

About (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21215830) has the molecular formula C25H21BrClNO and a molecular weight of 466.81 g/mol. Its IUPAC name is (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 21215830
• Molecular Formula: C25H21BrClNO
• Molecular Weight: 466.81 g/mol
• Exact Mass: 465.05
• IUPAC Name: (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Clc1ccc(COc2ccc([C@H]3Nc4c(Br)cccc4C4C=CCC43)cc2)cc1
• InChI: InChI=1S/C25H21BrClNO/c26-23-6-2-5-22-20-3-1-4-21(20)24(28-25(22)23)17-9-13-19(14-10-17)29-15-16-7-11-18(27)12-8-16/h1-3,5-14,20-21,24,28H,4,15H2/t20?,21?,24-/m1/s1
• InChIKey: YQXIDARBAXXGPW-SLXFGWRHSA-N
• XLogP: 7.51
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.81
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21215830) is (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc(COc2ccc([C@H]3Nc4c(Br)cccc4C4C=CCC43)cc2)cc1.

What is the InChIKey of (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is YQXIDARBAXXGPW-SLXFGWRHSA-N. The full InChI is InChI=1S/C25H21BrClNO/c26-23-6-2-5-22-20-3-1-4-21(20)24(28-25(22)23)17-9-13-19(14-10-17)29-15-16-7-11-18(27)12-8-16/h1-3,5-14,20-21,24,28H,4,15H2/t20?,21?,24-/m1/s1.

What are the key properties of (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 466.81 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21215830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).