4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide

C37H38Cl2N6O5S — CID 54220995

About 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide

4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide (PubChem CID 54220995) has the molecular formula C37H38Cl2N6O5S and a molecular weight of 749.72 g/mol. Its IUPAC name is 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide
• PubChem CID: 54220995
• Molecular Formula: C37H38Cl2N6O5S
• Molecular Weight: 749.72 g/mol
• Exact Mass: 748.20
• IUPAC Name: 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(C=CC(=O)N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1
• InChI: InChI=1S/C37H38Cl2N6O5S/c1-23-21-24(2)42-35-27(23)5-3-7-31(35)50-22-28-29(38)13-14-32(34(28)39)51(48,49)45-16-4-6-30(45)37(47)44-19-17-43(18-20-44)33(46)15-10-25-8-11-26(12-9-25)36(40)41/h3,5,7-15,21,30H,4,6,16-20,22H2,1-2H3,(H3,40,41)/t30-/m0/s1
• InChIKey: QCORIQACUBQFOI-PMERELPUSA-N
• XLogP: 5.56
• TPSA: 149.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide?

The IUPAC name of 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide (CID 54220995) is 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide.

What is the SMILES notation for 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide?

The canonical SMILES for 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C=CC(=O)N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1.

What is the InChIKey of 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide?

The InChIKey is QCORIQACUBQFOI-PMERELPUSA-N. The full InChI is InChI=1S/C37H38Cl2N6O5S/c1-23-21-24(2)42-35-27(23)5-3-7-31(35)50-22-28-29(38)13-14-32(34(28)39)51(48,49)45-16-4-6-30(45)37(47)44-19-17-43(18-20-44)33(46)15-10-25-8-11-26(12-9-25)36(40)41/h3,5,7-15,21,30H,4,6,16-20,22H2,1-2H3,(H3,40,41)/t30-/m0/s1.

What are the key properties of 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide?

4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide has a molecular weight of 749.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 54220995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).