4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one

C39H52ClN5O2 — CID 71021145

About 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one

4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (PubChem CID 71021145) has the molecular formula C39H52ClN5O2 and a molecular weight of 658.33 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
• PubChem CID: 71021145
• Molecular Formula: C39H52ClN5O2
• Molecular Weight: 658.33 g/mol
• Exact Mass: 657.38
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
• SMILES: CCCCCCN(C)CCCOc1ccc(CCCCN2CCC[C@@H]2Cn2nc(Cc3ccc(Cl)cc3)c3cnccc3c2=O)cc1
• InChI: InChI=1S/C39H52ClN5O2/c1-3-4-5-7-23-43(2)24-10-27-47-35-19-15-31(16-20-35)11-6-8-25-44-26-9-12-34(44)30-45-39(46)36-21-22-41-29-37(36)38(42-45)28-32-13-17-33(40)18-14-32/h13-22,29,34H,3-12,23-28,30H2,1-2H3/t34-/m1/s1
• InChIKey: ORCZCIMCIMTIFR-UUWRZZSWSA-N
• XLogP: 7.80
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.33
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
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 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (CID 71021145) is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is CCCCCCN(C)CCCOc1ccc(CCCCN2CCC[C@@H]2Cn2nc(Cc3ccc(Cl)cc3)c3cnccc3c2=O)cc1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?

The InChIKey is ORCZCIMCIMTIFR-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H52ClN5O2/c1-3-4-5-7-23-43(2)24-10-27-47-35-19-15-31(16-20-35)11-6-8-25-44-26-9-12-34(44)30-45-39(46)36-21-22-41-29-37(36)38(42-45)28-32-13-17-33(40)18-14-32/h13-22,29,34H,3-12,23-28,30H2,1-2H3/t34-/m1/s1.

What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?

4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one has a molecular weight of 658.33 g/mol, XLogP of 7.80, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-[hexyl(methyl)amino]propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 71021145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).