2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one

C29H30ClN3O2 — CID 56675784

IUPAC2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H30ClN3O2/c1-21-6-4-17-32(21)18-5-19-35-25-15-11-23(12-16-25)28-26-7-2-3-8-27(26)29(34)33(31-28)20-22-9-13-24(30)14-10-22/h2-3,7-16,21H,4-6,17-20H2,1H3/t21-/m1/s1
InChIKeyZKRWZYLBGGTSEL-OAQYLSRUSA-N
MW488.03 g/mol
LogP6.02
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one

2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one (PubChem CID 56675784) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
PubChem CID56675784
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H30ClN3O2/c1-21-6-4-17-32(21)18-5-19-35-25-15-11-23(12-16-25)28-26-7-2-3-8-27(26)29(34)33(31-28)20-22-9-13-24(30)14-10-22/h2-3,7-16,21H,4-6,17-20H2,1H3/t21-/m1/s1
InChIKeyZKRWZYLBGGTSEL-OAQYLSRUSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.02
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 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one (CID 56675784) is 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one is C[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The InChIKey is ZKRWZYLBGGTSEL-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-21-6-4-17-32(21)18-5-19-35-25-15-11-23(12-16-25)28-26-7-2-3-8-27(26)29(34)33(31-28)20-22-9-13-24(30)14-10-22/h2-3,7-16,21H,4-6,17-20H2,1H3/t21-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one has a molecular weight of 488.03 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one is sourced from PubChem (CID 56675784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).