methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C23H24BrNO4 — CID 21229991

About methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 21229991) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
• PubChem CID: 21229991
• Molecular Formula: C23H24BrNO4
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.09
• IUPAC Name: methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OC)c(OC)c1)C1CC=CC21
• InChI: InChI=1S/C23H24BrNO4/c1-12-14(23(26)29-4)8-9-17-15-6-5-7-16(15)21(25-20(12)17)13-10-18(24)22(28-3)19(11-13)27-2/h5-6,8-11,15-16,21,25H,7H2,1-4H3/t15?,16?,21-/m1/s1
• InChIKey: WKTQCASQGHUYKH-CPAJTMIGSA-N
• XLogP: 5.39
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?

The IUPAC name of methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 21229991) is methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

What is the SMILES notation for methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?

The canonical SMILES for methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OC)c(OC)c1)C1CC=CC21.

What is the InChIKey of methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?

The InChIKey is WKTQCASQGHUYKH-CPAJTMIGSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-12-14(23(26)29-4)8-9-17-15-6-5-7-16(15)21(25-20(12)17)13-10-18(24)22(28-3)19(11-13)27-2/h5-6,8-11,15-16,21,25H,7H2,1-4H3/t15?,16?,21-/m1/s1.

What are the key properties of methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?

methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 458.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 21229991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).