methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C31H30BrN3O3S — CID 124539793

About methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 124539793) has the molecular formula C31H30BrN3O3S and a molecular weight of 604.57 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 124539793
• Molecular Formula: C31H30BrN3O3S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 603.12
• IUPAC Name: methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CSCc4ccccc4Br)cc3[C@@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C31H30BrN3O3S/c1-19(34-35-29(36)18-39-17-23-6-3-4-9-27(23)32)22-14-15-28-26(16-22)24-7-5-8-25(24)30(33-28)20-10-12-21(13-11-20)31(37)38-2/h3-7,9-16,24-25,30,33H,8,17-18H2,1-2H3,(H,35,36)/b34-19-/t24-,25+,30+/m1/s1
• InChIKey: GZSBTJREQCJVEC-VMZMSZQESA-N
• XLogP: 6.84
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 124539793) is methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)CSCc4ccccc4Br)cc3[C@@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is GZSBTJREQCJVEC-VMZMSZQESA-N. The full InChI is InChI=1S/C31H30BrN3O3S/c1-19(34-35-29(36)18-39-17-23-6-3-4-9-27(23)32)22-14-15-28-26(16-22)24-7-5-8-25(24)30(33-28)20-10-12-21(13-11-20)31(37)38-2/h3-7,9-16,24-25,30,33H,8,17-18H2,1-2H3,(H,35,36)/b34-19-/t24-,25+,30+/m1/s1.

What are the key properties of methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 604.57 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 124539793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).