[(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C27H26N4O — CID 46891164

IUPAC[(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)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)30-16-17-31(20(2)18-30)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m0/s1
InChIKeyNOHJOTARDCVDLY-FQEVSTJZSA-N
MW422.53 g/mol
LogP4.96
Rot. Bonds3

About [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46891164) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46891164
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name[(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)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)30-16-17-31(20(2)18-30)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m0/s1
InChIKeyNOHJOTARDCVDLY-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46891164) is [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c3ccccc23)cc1.
What is the InChIKey of [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is NOHJOTARDCVDLY-FQEVSTJZSA-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)30-16-17-31(20(2)18-30)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[(2S)-2-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 [(2S)-2-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).