2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C24H28ClN3O — CID 71461781

IUPAC2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H28ClN3O/c1-2-3-14-27-15-6-7-20(27)17-28-24(29)22-9-5-4-8-21(22)23(26-28)16-18-10-12-19(25)13-11-18/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m1/s1
InChIKeyYZAHEHXQIMZHAJ-HXUWFJFHSA-N
MW409.96 g/mol
LogP4.91
Rot. Bonds7

About 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 71461781) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID71461781
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H28ClN3O/c1-2-3-14-27-15-6-7-20(27)17-28-24(29)22-9-5-4-8-21(22)23(26-28)16-18-10-12-19(25)13-11-18/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m1/s1
InChIKeyYZAHEHXQIMZHAJ-HXUWFJFHSA-N
XLogP4.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 71461781) is 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is YZAHEHXQIMZHAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-2-3-14-27-15-6-7-20(27)17-28-24(29)22-9-5-4-8-21(22)23(26-28)16-18-10-12-19(25)13-11-18/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 409.96 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 71461781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).