3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide

C30H31Cl2N7O3 — CID 46238637

About 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 46238637) has the molecular formula C30H31Cl2N7O3 and a molecular weight of 608.53 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 46238637
• Molecular Formula: C30H31Cl2N7O3
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.19
• IUPAC Name: 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CCn1nc(-c2cccc(-c3cccc(C(=O)NCCCN(C)C)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C30H31Cl2N7O3/c1-4-39-29(41)26(35-30(42)36-27-23(31)17-33-18-24(27)32)16-25(37-39)21-10-5-8-19(14-21)20-9-6-11-22(15-20)28(40)34-12-7-13-38(2)3/h5-6,8-11,14-18H,4,7,12-13H2,1-3H3,(H,34,40)(H2,33,35,36,42)
• InChIKey: IXNMTEOMWWFGKO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide (CID 46238637) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCCN(C)C)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-[3-(dimethylamino)propyl]benzamide?

The InChIKey is IXNMTEOMWWFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N7O3/c1-4-39-29(41)26(35-30(42)36-27-23(31)17-33-18-24(27)32)16-25(37-39)21-10-5-8-19(14-21)20-9-6-11-22(15-20)28(40)34-12-7-13-38(2)3/h5-6,8-11,14-18H,4,7,12-13H2,1-3H3,(H,34,40)(H2,33,35,36,42).

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

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 608.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 46238637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).