(3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C28H25N — CID 124678095

About (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124678095) has the molecular formula C28H25N and a molecular weight of 375.52 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 124678095
• Molecular Formula: C28H25N
• Molecular Weight: 375.52 g/mol
• Exact Mass: 375.20
• IUPAC Name: (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc(C)c2c(c1)N[C@@H](c1c3ccccc3cc3ccccc13)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C28H25N/c1-17-14-18(2)26-23-12-7-13-24(23)28(29-25(26)15-17)27-21-10-5-3-8-19(21)16-20-9-4-6-11-22(20)27/h3-12,14-16,23-24,28-29H,13H2,1-2H3/t23-,24+,28-/m1/s1
• InChIKey: XSGFCFJOCFCKHI-FMGHJNRGSA-N
• XLogP: 7.44
• 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	375.52
LogP ≤ 5	7.44
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-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124678095) is (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c2c(c1)N[C@@H](c1c3ccccc3cc3ccccc13)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is XSGFCFJOCFCKHI-FMGHJNRGSA-N. The full InChI is InChI=1S/C28H25N/c1-17-14-18(2)26-23-12-7-13-24(23)28(29-25(26)15-17)27-21-10-5-3-8-19(21)16-20-9-4-6-11-22(20)27/h3-12,14-16,23-24,28-29H,13H2,1-2H3/t23-,24+,28-/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-anthracen-9-yl-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 375.52 g/mol, XLogP of 7.44, 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-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124678095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).