1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one

C28H26N6O2 — CID 665100

IUPAC1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C28H26N6O2/c1-31-23-13-7-8-14-24(23)34(28(31)36)19-25(35)32-15-17-33(18-16-32)27-22-12-6-5-11-21(22)26(29-30-27)20-9-3-2-4-10-20/h2-14H,15-19H2,1H3
InChIKeyQPHLRGRORNRJFQ-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.30
Rot. Bonds4

About 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one

1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 665100) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
PubChem CID665100
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C28H26N6O2/c1-31-23-13-7-8-14-24(23)34(28(31)36)19-25(35)32-15-17-33(18-16-32)27-22-12-6-5-11-21(22)26(29-30-27)20-9-3-2-4-10-20/h2-14H,15-19H2,1H3
InChIKeyQPHLRGRORNRJFQ-UHFFFAOYSA-N
XLogP3.30
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one (CID 665100) is 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one?
The InChIKey is QPHLRGRORNRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-31-23-13-7-8-14-24(23)34(28(31)36)19-25(35)32-15-17-33(18-16-32)27-22-12-6-5-11-21(22)26(29-30-27)20-9-3-2-4-10-20/h2-14H,15-19H2,1H3.
What are the key properties of 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one?
1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 478.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).