[(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-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298698
(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2953198
1-{4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl}ethanone
CID 2952514
Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374
4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide
CID 1416020
4-(4-(m-Tolylamino)phthalazin-1-yl)benzamide
CID 1416247
4-fluoro-N-[1-[4-(4-methylphenyl)phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 145962113
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]butan-1-one
CID 2952822
Ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate
CID 2952103
Cyclohexyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 2953176

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).