(3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21Cl2NO3 — CID 7437909

About (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7437909) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7437909
• Molecular Formula: C21H21Cl2NO3
• Molecular Weight: 406.31 g/mol
• Exact Mass: 405.09
• IUPAC Name: (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC
• InChI: InChI=1S/C21H21Cl2NO3/c1-25-17-7-11(8-18(26-2)21(17)27-3)19-14-6-4-5-13(14)15-9-12(22)10-16(23)20(15)24-19/h4-5,7-10,13-14,19,24H,6H2,1-3H3/t13-,14-,19-/m1/s1
• InChIKey: VSSFMNHIUGMXMU-PJIJBLCYSA-N
• XLogP: 5.85
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.31
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7437909) is (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC.

What is the InChIKey of (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VSSFMNHIUGMXMU-PJIJBLCYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-25-17-7-11(8-18(26-2)21(17)27-3)19-14-6-4-5-13(14)15-9-12(22)10-16(23)20(15)24-19/h4-5,7-10,13-14,19,24H,6H2,1-3H3/t13-,14-,19-/m1/s1.

What are the key properties of (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 406.31 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-6,8-dichloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7437909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).