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

C30H31Cl2N7O4 — CID 67548853

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide (PubChem CID 67548853) has the molecular formula C30H31Cl2N7O4 and a molecular weight of 624.53 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide
• PubChem CID: 67548853
• Molecular Formula: C30H31Cl2N7O4
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.18
• IUPAC Name: 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide
• SMILES: CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)CCO)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C30H31Cl2N7O4/c1-3-39-29(42)26(35-30(43)36-27-23(31)17-33-18-24(27)32)16-25(37-39)21-8-4-6-19(14-21)20-7-5-9-22(15-20)28(41)34-10-11-38(2)12-13-40/h4-9,14-18,40H,3,10-13H2,1-2H3,(H,34,41)(H2,33,35,36,43)
• InChIKey: ZHBVJWOMOJCOKN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 141.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide (CID 67548853) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide.

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

The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)CCO)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.

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

The InChIKey is ZHBVJWOMOJCOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N7O4/c1-3-39-29(42)26(35-30(43)36-27-23(31)17-33-18-24(27)32)16-25(37-39)21-8-4-6-19(14-21)20-7-5-9-22(15-20)28(41)34-10-11-38(2)12-13-40/h4-9,14-18,40H,3,10-13H2,1-2H3,(H,34,41)(H2,33,35,36,43).

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide has a molecular weight of 624.53 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide is sourced from PubChem (CID 67548853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).