(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

C37H40Cl2N6O5S — CID 70196506

About (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70196506) has the molecular formula C37H40Cl2N6O5S and a molecular weight of 751.74 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 70196506
• Molecular Formula: C37H40Cl2N6O5S
• Molecular Weight: 751.74 g/mol
• Exact Mass: 750.22
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCN(C(=O)Cc5ccc(C=NN)cc5)CC4)c3Cl)c2n1
• InChI: InChI=1S/C37H40Cl2N6O5S/c1-24-7-12-28-4-2-6-32(36(28)43-24)50-23-29-30(38)13-14-33(35(29)39)51(48,49)45-17-3-5-31(45)37(47)41-21-27-15-18-44(19-16-27)34(46)20-25-8-10-26(11-9-25)22-42-40/h2,4,6-14,22,27,31H,3,5,15-21,23,40H2,1H3,(H,41,47)/t31-/m0/s1
• InChIKey: GVSNUNROLNWMFC-HKBQPEDESA-N
• XLogP: 5.47
• TPSA: 147.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 70196506) is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCN(C(=O)Cc5ccc(C=NN)cc5)CC4)c3Cl)c2n1.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GVSNUNROLNWMFC-HKBQPEDESA-N. The full InChI is InChI=1S/C37H40Cl2N6O5S/c1-24-7-12-28-4-2-6-32(36(28)43-24)50-23-29-30(38)13-14-33(35(29)39)51(48,49)45-17-3-5-31(45)37(47)41-21-27-15-18-44(19-16-27)34(46)20-25-8-10-26(11-9-25)22-42-40/h2,4,6-14,22,27,31H,3,5,15-21,23,40H2,1H3,(H,41,47)/t31-/m0/s1.

What are the key properties of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 751.74 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[[1-[2-(4-methanehydrazonoylphenyl)acetyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70196506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).