4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide

C35H41Cl2N7O4 — CID 67548665

About 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide

4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide (PubChem CID 67548665) has the molecular formula C35H41Cl2N7O4 and a molecular weight of 694.66 g/mol. Its IUPAC name is 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide
• PubChem CID: 67548665
• Molecular Formula: C35H41Cl2N7O4
• Molecular Weight: 694.66 g/mol
• Exact Mass: 693.26
• IUPAC Name: 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide
• SMILES: CCn1nc(-c2cccc(-c3ccc(C(=O)NCCCCCCCN(C)CCO)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C35H41Cl2N7O4/c1-3-44-34(47)31(40-35(48)41-32-28(36)22-38-23-29(32)37)21-30(42-44)27-11-9-10-26(20-27)24-12-14-25(15-13-24)33(46)39-16-7-5-4-6-8-17-43(2)18-19-45/h9-15,20-23,45H,3-8,16-19H2,1-2H3,(H,39,46)(H2,38,40,41,48)
• InChIKey: VMWTUXYGJBSOCA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 141.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide?

The IUPAC name of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide (CID 67548665) is 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide.

What is the SMILES notation for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide?

The canonical SMILES for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide is CCn1nc(-c2cccc(-c3ccc(C(=O)NCCCCCCCN(C)CCO)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.

What is the InChIKey of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide?

The InChIKey is VMWTUXYGJBSOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N7O4/c1-3-44-34(47)31(40-35(48)41-32-28(36)22-38-23-29(32)37)21-30(42-44)27-11-9-10-26(20-27)24-12-14-25(15-13-24)33(46)39-16-7-5-4-6-8-17-43(2)18-19-45/h9-15,20-23,45H,3-8,16-19H2,1-2H3,(H,39,46)(H2,38,40,41,48).

What are the key properties of 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide?

4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide has a molecular weight of 694.66 g/mol, XLogP of 6.55, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide is sourced from PubChem (CID 67548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).