3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide

C37H42Cl2N6O4 — CID 163447555

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

3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide (PubChem CID 163447555) has the molecular formula C37H42Cl2N6O4 and a molecular weight of 705.69 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide.

Molecular Properties

• Compound Name: 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide
• PubChem CID: 163447555
• Molecular Formula: C37H42Cl2N6O4
• Molecular Weight: 705.69 g/mol
• Exact Mass: 704.26
• IUPAC Name: 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide
• SMILES: CCCCCCCCNC(=O)c1cc(OCC2CC2)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1
• InChI: InChI=1S/C37H42Cl2N6O4/c1-3-5-6-7-8-9-15-41-35(46)28-17-27(18-29(19-28)49-23-24-13-14-24)25-11-10-12-26(16-25)32-20-33(36(47)45(4-2)44-32)42-37(48)43-34-30(38)21-40-22-31(34)39/h10-12,16-22,24H,3-9,13-15,23H2,1-2H3,(H,41,46)(H2,40,42,43,48)
• InChIKey: BDUJWNZKGLZCLU-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	8.82
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-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide?

The IUPAC name of 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide (CID 163447555) is 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide.

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

The canonical SMILES for 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide is CCCCCCCCNC(=O)c1cc(OCC2CC2)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1.

What is the InChIKey of 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide?

The InChIKey is BDUJWNZKGLZCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N6O4/c1-3-5-6-7-8-9-15-41-35(46)28-17-27(18-29(19-28)49-23-24-13-14-24)25-11-10-12-26(16-25)32-20-33(36(47)45(4-2)44-32)42-37(48)43-34-30(38)21-40-22-31(34)39/h10-12,16-22,24H,3-9,13-15,23H2,1-2H3,(H,41,46)(H2,40,42,43,48).

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

3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide has a molecular weight of 705.69 g/mol, XLogP of 8.82, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide is sourced from PubChem (CID 163447555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).