4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride

C33H44Cl4N6O4S — CID 20641612

About 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride

4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride (PubChem CID 20641612) has the molecular formula C33H44Cl4N6O4S and a molecular weight of 762.63 g/mol. Its IUPAC name is 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride
• PubChem CID: 20641612
• Molecular Formula: C33H44Cl4N6O4S
• Molecular Weight: 762.63 g/mol
• Exact Mass: 760.19
• IUPAC Name: 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(/C(=N\C(C)C)NC(C)C)CC4)c3Cl)c2n1.Cl.Cl
• InChI: InChI=1S/C33H42Cl2N6O4S.2ClH/c1-21(2)36-33(37-22(3)4)40-18-16-39(17-19-40)32(42)27-9-7-15-41(27)46(43,44)29-14-13-26(34)25(30(29)35)20-45-28-10-6-8-24-12-11-23(5)38-31(24)28;;/h6,8,10-14,21-22,27H,7,9,15-20H2,1-5H3,(H,36,37);2*1H/t27-;;/m0../s1
• InChIKey: HCWNWZLXAYJIRK-LPCSYZHESA-N
• XLogP: 6.33
• TPSA: 107.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride?

The IUPAC name of 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride (CID 20641612) is 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride.

What is the SMILES notation for 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride?

The canonical SMILES for 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(/C(=N\C(C)C)NC(C)C)CC4)c3Cl)c2n1.Cl.Cl.

What is the InChIKey of 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride?

The InChIKey is HCWNWZLXAYJIRK-LPCSYZHESA-N. The full InChI is InChI=1S/C33H42Cl2N6O4S.2ClH/c1-21(2)36-33(37-22(3)4)40-18-16-39(17-19-40)32(42)27-9-7-15-41(27)46(43,44)29-14-13-26(34)25(30(29)35)20-45-28-10-6-8-24-12-11-23(5)38-31(24)28;;/h6,8,10-14,21-22,27H,7,9,15-20H2,1-5H3,(H,36,37);2*1H/t27-;;/m0../s1.

What are the key properties of 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride?

4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride has a molecular weight of 762.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-N,N'-di(propan-2-yl)piperazine-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 20641612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).