4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide

C35H36Cl2N6O5S — CID 67371083

IUPAC4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4ccc5nc(C)cc(C)c5c4)c3Cl)CC2)cc1
InChIInChI=1S/C35H36Cl2N6O5S/c1-21-18-22(2)40-29-11-9-25(19-26(21)29)48-20-27-28(36)10-12-31(32(27)37)49(46,47)43-13-3-4-30(43)35(45)42-16-14-41(15-17-42)34(44)24-7-5-23(6-8-24)33(38)39/h5-12,18-19,30H,3-4,13-17,20H2,1-2H3,(H3,38,39)
InChIKeyKMBNRSXOSHKBQK-UHFFFAOYSA-N
MW723.68 g/mol
LogP5.16
Rot. Bonds8

About 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide

4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 67371083) has the molecular formula C35H36Cl2N6O5S and a molecular weight of 723.68 g/mol. Its IUPAC name is 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide
PubChem CID67371083
Molecular FormulaC35H36Cl2N6O5S
Molecular Weight723.68 g/mol
Exact Mass722.18
IUPAC Name4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4ccc5nc(C)cc(C)c5c4)c3Cl)CC2)cc1
InChIInChI=1S/C35H36Cl2N6O5S/c1-21-18-22(2)40-29-11-9-25(19-26(21)29)48-20-27-28(36)10-12-31(32(27)37)49(46,47)43-13-3-4-30(43)35(45)42-16-14-41(15-17-42)34(44)24-7-5-23(6-8-24)33(38)39/h5-12,18-19,30H,3-4,13-17,20H2,1-2H3,(H3,38,39)
InChIKeyKMBNRSXOSHKBQK-UHFFFAOYSA-N
XLogP5.16
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide (CID 67371083) is 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4ccc5nc(C)cc(C)c5c4)c3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is KMBNRSXOSHKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N6O5S/c1-21-18-22(2)40-29-11-9-25(19-26(21)29)48-20-27-28(36)10-12-31(32(27)37)49(46,47)43-13-3-4-30(43)35(45)42-16-14-41(15-17-42)34(44)24-7-5-23(6-8-24)33(38)39/h5-12,18-19,30H,3-4,13-17,20H2,1-2H3,(H3,38,39).
What are the key properties of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide?
4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 723.68 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-6-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 67371083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).