4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one

C27H26N4O2 — CID 2476953

IUPAC4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H26N4O2/c1-29-26(32)23-15-9-8-14-22(23)24(28-29)27(33)31-18-16-30(17-19-31)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,25H,16-19H2,1H3
InChIKeyACRPGFQTNGPPRE-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.48
Rot. Bonds4

About 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one

4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one (PubChem CID 2476953) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one
PubChem CID2476953
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H26N4O2/c1-29-26(32)23-15-9-8-14-22(23)24(28-29)27(33)31-18-16-30(17-19-31)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,25H,16-19H2,1H3
InChIKeyACRPGFQTNGPPRE-UHFFFAOYSA-N
XLogP3.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one?
The IUPAC name of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one (CID 2476953) is 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one?
The canonical SMILES for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one?
The InChIKey is ACRPGFQTNGPPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-29-26(32)23-15-9-8-14-22(23)24(28-29)27(33)31-18-16-30(17-19-31)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,25H,16-19H2,1H3.
What are the key properties of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one?
4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one has a molecular weight of 438.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-methylphthalazin-1-one is sourced from PubChem (CID 2476953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).