4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

C26H31N3O2 — CID 59651910

IUPAC4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cc(Cc3ccccc3)c(=O)n(C)n2)cc1
InChIInChI=1S/C26H31N3O2/c1-20-8-6-15-29(20)16-7-17-31-24-13-11-22(12-14-24)25-19-23(26(30)28(2)27-25)18-21-9-4-3-5-10-21/h3-5,9-14,19-20H,6-8,15-18H2,1-2H3/t20-/m1/s1
InChIKeyPAIWIXNJNUJXDL-HXUWFJFHSA-N
MW417.55 g/mol
LogP4.29
Rot. Bonds8

About 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (PubChem CID 59651910) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
PubChem CID59651910
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cc(Cc3ccccc3)c(=O)n(C)n2)cc1
InChIInChI=1S/C26H31N3O2/c1-20-8-6-15-29(20)16-7-17-31-24-13-11-22(12-14-24)25-19-23(26(30)28(2)27-25)18-21-9-4-3-5-10-21/h3-5,9-14,19-20H,6-8,15-18H2,1-2H3/t20-/m1/s1
InChIKeyPAIWIXNJNUJXDL-HXUWFJFHSA-N
XLogP4.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The IUPAC name of 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (CID 59651910) is 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.
What is the SMILES notation for 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The canonical SMILES for 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is C[C@@H]1CCCN1CCCOc1ccc(-c2cc(Cc3ccccc3)c(=O)n(C)n2)cc1.
What is the InChIKey of 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The InChIKey is PAIWIXNJNUJXDL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20-8-6-15-29(20)16-7-17-31-24-13-11-22(12-14-24)25-19-23(26(30)28(2)27-25)18-21-9-4-3-5-10-21/h3-5,9-14,19-20H,6-8,15-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one has a molecular weight of 417.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is sourced from PubChem (CID 59651910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).