5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide

C38H37Cl2N11O4 — CID 67549458

About 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide

5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide (PubChem CID 67549458) has the molecular formula C38H37Cl2N11O4 and a molecular weight of 782.69 g/mol. Its IUPAC name is 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide
• PubChem CID: 67549458
• Molecular Formula: C38H37Cl2N11O4
• Molecular Weight: 782.69 g/mol
• Exact Mass: 781.24
• IUPAC Name: 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide
• SMILES: CCn1nc(-c2cccc(-c3cc(C(=O)NCCCn4ccnc4)cc(C(=O)NCCCn4ccnc4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C38H37Cl2N11O4/c1-2-51-37(54)33(46-38(55)47-34-30(39)21-43-22-31(34)40)20-32(48-51)26-7-3-6-25(16-26)27-17-28(35(52)44-8-4-12-49-14-10-41-23-49)19-29(18-27)36(53)45-9-5-13-50-15-11-42-24-50/h3,6-7,10-11,14-24H,2,4-5,8-9,12-13H2,1H3,(H,44,52)(H,45,53)(H2,43,46,47,55)
• InChIKey: QMSICCHUOXUMSX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 182.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide?

The IUPAC name of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide (CID 67549458) is 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide is CCn1nc(-c2cccc(-c3cc(C(=O)NCCCn4ccnc4)cc(C(=O)NCCCn4ccnc4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.

What is the InChIKey of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide?

The InChIKey is QMSICCHUOXUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N11O4/c1-2-51-37(54)33(46-38(55)47-34-30(39)21-43-22-31(34)40)20-32(48-51)26-7-3-6-25(16-26)27-17-28(35(52)44-8-4-12-49-14-10-41-23-49)19-29(18-27)36(53)45-9-5-13-50-15-11-42-24-50/h3,6-7,10-11,14-24H,2,4-5,8-9,12-13H2,1H3,(H,44,52)(H,45,53)(H2,43,46,47,55).

What are the key properties of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide?

5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 782.69 g/mol, XLogP of 5.98, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 67549458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).