(3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H24ClNO — CID 23857125

About (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 23857125) has the molecular formula C26H24ClNO and a molecular weight of 401.94 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 23857125
• Molecular Formula: C26H24ClNO
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.15
• IUPAC Name: (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(COc2ccc([C@H]3Nc4c(Cl)cccc4[C@@H]4C=CC[C@H]34)cc2)cc1
• InChI: InChI=1S/C26H24ClNO/c1-17-8-10-18(11-9-17)16-29-20-14-12-19(13-15-20)25-22-5-2-4-21(22)23-6-3-7-24(27)26(23)28-25/h2-4,6-15,21-22,25,28H,5,16H2,1H3/t21-,22+,25-/m1/s1
• InChIKey: JKIBNJANVUIJOM-OTNCWRBYSA-N
• XLogP: 7.05
• 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	401.94
LogP ≤ 5	7.05
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 (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 23857125) is (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(COc2ccc([C@H]3Nc4c(Cl)cccc4[C@@H]4C=CC[C@H]34)cc2)cc1.

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

The InChIKey is JKIBNJANVUIJOM-OTNCWRBYSA-N. The full InChI is InChI=1S/C26H24ClNO/c1-17-8-10-18(11-9-17)16-29-20-14-12-19(13-15-20)25-22-5-2-4-21(22)23-6-3-7-24(27)26(23)28-25/h2-4,6-15,21-22,25,28H,5,16H2,1H3/t21-,22+,25-/m1/s1.

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

(3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 401.94 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 23857125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).