(3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H22ClN — CID 124678074

About (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124678074) has the molecular formula C27H22ClN and a molecular weight of 395.93 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 124678074
• Molecular Formula: C27H22ClN
• Molecular Weight: 395.93 g/mol
• Exact Mass: 395.14
• IUPAC Name: (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(Cl)c2c1N[C@@H](c1c3ccccc3cc3ccccc13)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C27H22ClN/c1-16-13-14-23(28)25-21-11-6-12-22(21)27(29-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27,29H,12H2,1H3/t21-,22+,27-/m1/s1
• InChIKey: IAURAHPGQQMLLH-UMTXDNHDSA-N
• XLogP: 7.78
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.93
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124678074) is (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(Cl)c2c1N[C@@H](c1c3ccccc3cc3ccccc13)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IAURAHPGQQMLLH-UMTXDNHDSA-N. The full InChI is InChI=1S/C27H22ClN/c1-16-13-14-23(28)25-21-11-6-12-22(21)27(29-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27,29H,12H2,1H3/t21-,22+,27-/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 395.93 g/mol, XLogP of 7.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-anthracen-9-yl-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).