[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

C26H24N4O — CID 46890990

IUPAC[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m0/s1
InChIKeyYBTKSWFANAPRIN-IBGZPJMESA-N
MW408.51 g/mol
LogP4.65
Rot. Bonds3

About [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 46890990) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
PubChem CID46890990
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m0/s1
InChIKeyYBTKSWFANAPRIN-IBGZPJMESA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone (CID 46890990) is [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone is C[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is YBTKSWFANAPRIN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 408.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46890990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).