4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C26H28N4O3 — CID 25218483

IUPAC4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H28N4O3/c31-24-22-11-4-3-10-21(22)23(27-28-24)17-18-6-5-9-20(16-18)26(33)30-14-12-29(13-15-30)25(32)19-7-1-2-8-19/h3-6,9-11,16,19H,1-2,7-8,12-15,17H2,(H,28,31)
InChIKeyFMZBOHDOXHDWPM-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.99
Rot. Bonds4

About 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25218483) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25218483
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H28N4O3/c31-24-22-11-4-3-10-21(22)23(27-28-24)17-18-6-5-9-20(16-18)26(33)30-14-12-29(13-15-30)25(32)19-7-1-2-8-19/h3-6,9-11,16,19H,1-2,7-8,12-15,17H2,(H,28,31)
InChIKeyFMZBOHDOXHDWPM-UHFFFAOYSA-N
XLogP2.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25218483) is 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is FMZBOHDOXHDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-24-22-11-4-3-10-21(22)23(27-28-24)17-18-6-5-9-20(16-18)26(33)30-14-12-29(13-15-30)25(32)19-7-1-2-8-19/h3-6,9-11,16,19H,1-2,7-8,12-15,17H2,(H,28,31).
What are the key properties of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 444.54 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25218483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).