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

C31H31N3O3S — CID 124539809

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

methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 124539809) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 124539809
• Molecular Formula: C31H31N3O3S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.21
• IUPAC Name: methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)[C@@H](C)Sc4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C31H31N3O3S/c1-19(33-34-30(35)20(2)38-24-8-5-4-6-9-24)23-16-17-28-27(18-23)25-10-7-11-26(25)29(32-28)21-12-14-22(15-13-21)31(36)37-3/h4-10,12-18,20,25-26,29,32H,11H2,1-3H3,(H,34,35)/b33-19-/t20-,25-,26+,29+/m1/s1
• InChIKey: ZRDILTLNSISLSG-ZYTMRPSKSA-N
• XLogP: 6.32
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	6.32
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)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 124539809) is methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-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)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N\NC(=O)[C@@H](C)Sc4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1.

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

The InChIKey is ZRDILTLNSISLSG-ZYTMRPSKSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-19(33-34-30(35)20(2)38-24-8-5-4-6-9-24)23-16-17-28-27(18-23)25-10-7-11-26(25)29(32-28)21-12-14-22(15-13-21)31(36)37-3/h4-10,12-18,20,25-26,29,32H,11H2,1-3H3,(H,34,35)/b33-19-/t20-,25-,26+,29+/m1/s1.

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

methyl 4-[(3aS,4R,9bR)-8-[(Z)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 525.67 g/mol, XLogP of 6.32, 7 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)-C-methyl-N-[[(2R)-2-phenylsulfanylpropanoyl]amino]carbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 124539809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).