[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone

C26H23ClN4O — CID 46891165

IUPAC[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C26H23ClN4O/c1-18-17-30(15-16-31(18)26(32)20-7-3-2-4-8-20)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1
InChIKeyRPTGIXNGRCNLKP-SFHVURJKSA-N
MW442.95 g/mol
LogP5.30
Rot. Bonds3

About [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone

[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 46891165) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID46891165
Molecular FormulaC26H23ClN4O
Molecular Weight442.95 g/mol
Exact Mass442.16
IUPAC Name[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C26H23ClN4O/c1-18-17-30(15-16-31(18)26(32)20-7-3-2-4-8-20)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1
InChIKeyRPTGIXNGRCNLKP-SFHVURJKSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone (CID 46891165) is [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone is C[C@H]1CN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is RPTGIXNGRCNLKP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23ClN4O/c1-18-17-30(15-16-31(18)26(32)20-7-3-2-4-8-20)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 442.95 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).