[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C27H26N4O — CID 46891200

IUPAC[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIInChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
InChIKeyQEYCCERKPBVVNO-HXUWFJFHSA-N
MW422.53 g/mol
LogP4.96
Rot. Bonds3

About [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46891200) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46891200
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIInChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
InChIKeyQEYCCERKPBVVNO-HXUWFJFHSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone
CID 25224531
[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25224529
[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 159513814
[4-(8-chloropyrido[2,3-d]pyridazin-5-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 76585158
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine
CID 159683480
phenyl-[(4R)-5-(4-phenylphthalazin-1-yl)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methanone
CID 66908606
1-(2-methyl-4-phenylpiperazin-1-yl)-4-phenylphthalazine
CID 91098863

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46891200) is [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1.
What is the InChIKey of [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is QEYCCERKPBVVNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 422.53 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).