2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one

C28H34N4O2 — CID 55571370

IUPAC2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(CN3CCN(C(=O)CC4CCCC4)CC3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H34N4O2/c1-20-11-12-21(2)25(17-20)27-23-9-5-6-10-24(23)28(34)32(29-27)19-30-13-15-31(16-14-30)26(33)18-22-7-3-4-8-22/h5-6,9-12,17,22H,3-4,7-8,13-16,18-19H2,1-2H3
InChIKeyDFAOHOMWXNMSTF-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.36
Rot. Bonds5

About 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one

2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one (PubChem CID 55571370) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
PubChem CID55571370
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(CN3CCN(C(=O)CC4CCCC4)CC3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H34N4O2/c1-20-11-12-21(2)25(17-20)27-23-9-5-6-10-24(23)28(34)32(29-27)19-30-13-15-31(16-14-30)26(33)18-22-7-3-4-8-22/h5-6,9-12,17,22H,3-4,7-8,13-16,18-19H2,1-2H3
InChIKeyDFAOHOMWXNMSTF-UHFFFAOYSA-N
XLogP4.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The IUPAC name of 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one (CID 55571370) is 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one is Cc1ccc(C)c(-c2nn(CN3CCN(C(=O)CC4CCCC4)CC3)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The InChIKey is DFAOHOMWXNMSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-20-11-12-21(2)25(17-20)27-23-9-5-6-10-24(23)28(34)32(29-27)19-30-13-15-31(16-14-30)26(33)18-22-7-3-4-8-22/h5-6,9-12,17,22H,3-4,7-8,13-16,18-19H2,1-2H3.
What are the key properties of 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one has a molecular weight of 458.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one is sourced from PubChem (CID 55571370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).