4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

C21H22ClN3O — CID 52937830

IUPAC4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(22)11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3/t17-/m0/s1
InChIKeyWYRUGBCTQBZIHO-KRWDZBQOSA-N
MW367.88 g/mol
LogP3.73
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 52937830) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID52937830
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(22)11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3/t17-/m0/s1
InChIKeyWYRUGBCTQBZIHO-KRWDZBQOSA-N
XLogP3.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (CID 52937830) is 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is CN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is WYRUGBCTQBZIHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(22)11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 367.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 52937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).