methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C20H18BrNO2 — CID 126171506

About methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 126171506) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 126171506
• Molecular Formula: C20H18BrNO2
• Molecular Weight: 384.27 g/mol
• Exact Mass: 383.05
• IUPAC Name: methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2
• InChI: InChI=1S/C20H18BrNO2/c1-24-20(23)12-9-10-18-16(11-12)13-6-4-7-14(13)19(22-18)15-5-2-3-8-17(15)21/h2-6,8-11,13-14,19,22H,7H2,1H3/t13-,14-,19+/m1/s1
• InChIKey: UZNIWXRIUPADPK-LPMFXHHGSA-N
• XLogP: 5.06
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.27
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 126171506) is methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2.

What is the InChIKey of methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is UZNIWXRIUPADPK-LPMFXHHGSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-24-20(23)12-9-10-18-16(11-12)13-6-4-7-14(13)19(22-18)15-5-2-3-8-17(15)21/h2-6,8-11,13-14,19,22H,7H2,1H3/t13-,14-,19+/m1/s1.

What are the key properties of methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4S,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 126171506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).