2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one

C22H25N5O2 — CID 51262953

IUPAC2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(Cc3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H25N5O2/c1-16(2)27-21(28)19-9-4-3-8-18(19)20(24-27)22(29)26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10,16H,11-15H2,1-2H3
InChIKeyDAPIXGKHECVWKT-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.33
Rot. Bonds4

About 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one

2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 51262953) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID51262953
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(Cc3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H25N5O2/c1-16(2)27-21(28)19-9-4-3-8-18(19)20(24-27)22(29)26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10,16H,11-15H2,1-2H3
InChIKeyDAPIXGKHECVWKT-UHFFFAOYSA-N
XLogP2.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351
N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 55364388
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one (CID 51262953) is 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one is CC(C)n1nc(C(=O)N2CCN(Cc3ccccn3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is DAPIXGKHECVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(2)27-21(28)19-9-4-3-8-18(19)20(24-27)22(29)26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one?
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 391.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 51262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).