4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one

C23H26ClN3O2 — CID 110187764

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCN(CCCO)CC1
InChIInChI=1S/C23H26ClN3O2/c24-18-8-6-17(7-9-18)16-22-20-4-1-2-5-21(20)23(29)27(25-22)19-10-13-26(14-11-19)12-3-15-28/h1-2,4-9,19,28H,3,10-16H2
InChIKeyYPDKBACONLBICR-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.66
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one (PubChem CID 110187764) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
PubChem CID110187764
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCN(CCCO)CC1
InChIInChI=1S/C23H26ClN3O2/c24-18-8-6-17(7-9-18)16-22-20-4-1-2-5-21(20)23(29)27(25-22)19-10-13-26(14-11-19)12-3-15-28/h1-2,4-9,19,28H,3,10-16H2
InChIKeyYPDKBACONLBICR-UHFFFAOYSA-N
XLogP3.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066475
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-chlorophenyl)methyl]-6-hydroxy-2-(1-methylpiperidin-4-yl)phthalazin-1-one
CID 110187686
4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
CID 110186147
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one (CID 110187764) is 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCN(CCCO)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one?
The InChIKey is YPDKBACONLBICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-18-8-6-17(7-9-18)16-22-20-4-1-2-5-21(20)23(29)27(25-22)19-10-13-26(14-11-19)12-3-15-28/h1-2,4-9,19,28H,3,10-16H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one has a molecular weight of 411.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one is sourced from PubChem (CID 110187764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).