[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone

C36H38Cl2N6O5S — CID 67587635

About [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone

[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 67587635) has the molecular formula C36H38Cl2N6O5S and a molecular weight of 737.71 g/mol. Its IUPAC name is [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 67587635
• Molecular Formula: C36H38Cl2N6O5S
• Molecular Weight: 737.71 g/mol
• Exact Mass: 736.20
• IUPAC Name: [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCCN(C(=O)c5ccc(C=NN)cc5)CC4)c3Cl)c2n1
• InChI: InChI=1S/C36H38Cl2N6O5S/c1-23-20-24(2)41-34-27(23)6-3-8-31(34)49-22-28-29(37)13-14-32(33(28)38)50(47,48)44-17-4-7-30(44)36(46)43-16-5-15-42(18-19-43)35(45)26-11-9-25(10-12-26)21-40-39/h3,6,8-14,20-21,30H,4-5,7,15-19,22,39H2,1-2H3/t30-/m0/s1
• InChIKey: PYYCXKCFMGWREK-PMERELPUSA-N
• XLogP: 5.56
• TPSA: 138.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 67587635) is [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCCN(C(=O)c5ccc(C=NN)cc5)CC4)c3Cl)c2n1.

What is the InChIKey of [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is PYYCXKCFMGWREK-PMERELPUSA-N. The full InChI is InChI=1S/C36H38Cl2N6O5S/c1-23-20-24(2)41-34-27(23)6-3-8-31(34)49-22-28-29(37)13-14-32(33(28)38)50(47,48)44-17-4-7-30(44)36(46)43-16-5-15-42(18-19-43)35(45)26-11-9-25(10-12-26)21-40-39/h3,6,8-14,20-21,30H,4-5,7,15-19,22,39H2,1-2H3/t30-/m0/s1.

What are the key properties of [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone?

[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 737.71 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 67587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).