N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C37H40Cl2N6O5S — CID 18782215

IUPACN-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1
InChIInChI=1S/C37H40Cl2N6O5S/c1-22-19-23(2)42-35-27(22)5-3-7-31(35)50-21-28-29(38)12-13-32(34(28)39)51(48,49)45-16-4-6-30(45)37(47)43-26-14-17-44(18-15-26)33(46)20-24-8-10-25(11-9-24)36(40)41/h3,5,7-13,19,26,30H,4,6,14-18,20-21H2,1-2H3,(H3,40,41)(H,43,47)
InChIKeyNBPRSRMFCACVFS-UHFFFAOYSA-N
MW751.74 g/mol
LogP5.52
Rot. Bonds10

About N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18782215) has the molecular formula C37H40Cl2N6O5S and a molecular weight of 751.74 g/mol. Its IUPAC name is N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID18782215
Molecular FormulaC37H40Cl2N6O5S
Molecular Weight751.74 g/mol
Exact Mass750.22
IUPAC NameN-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1
InChIInChI=1S/C37H40Cl2N6O5S/c1-22-19-23(2)42-35-27(22)5-3-7-31(35)50-21-28-29(38)12-13-32(34(28)39)51(48,49)45-16-4-6-30(45)37(47)43-26-14-17-44(18-15-26)33(46)20-24-8-10-25(11-9-24)36(40)41/h3,5,7-13,19,26,30H,4,6,14-18,20-21H2,1-2H3,(H3,40,41)(H,43,47)
InChIKeyNBPRSRMFCACVFS-UHFFFAOYSA-N
XLogP5.52
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.74
LogP ≤ 55.52
H-Bond Donors ≤ 53
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 N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18782215) is N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1.
What is the InChIKey of N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is NBPRSRMFCACVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O5S/c1-22-19-23(2)42-35-27(22)5-3-7-31(35)50-21-28-29(38)12-13-32(34(28)39)51(48,49)45-16-4-6-30(45)37(47)43-26-14-17-44(18-15-26)33(46)20-24-8-10-25(11-9-24)36(40)41/h3,5,7-13,19,26,30H,4,6,14-18,20-21H2,1-2H3,(H3,40,41)(H,43,47).
What are the key properties of N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 751.74 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18782215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).