4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

C25H30N4O3 — CID 171630980

IUPAC4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-3-4-7-14-29-24(30)22-9-6-5-8-21(22)23(26-29)25(31)28-17-15-27(16-18-28)19-10-12-20(32-2)13-11-19/h5-6,8-13H,3-4,7,14-18H2,1-2H3
InChIKeyPIBZZLJKSWFKLE-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.56
Rot. Bonds7

About 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (PubChem CID 171630980) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
PubChem CID171630980
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O3/c1-3-4-7-14-29-24(30)22-9-6-5-8-21(22)23(26-29)25(31)28-17-15-27(16-18-28)19-10-12-20(32-2)13-11-19/h5-6,8-13H,3-4,7,14-18H2,1-2H3
InChIKeyPIBZZLJKSWFKLE-UHFFFAOYSA-N
XLogP3.56
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (CID 171630980) is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is CCCCCn1nc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The InChIKey is PIBZZLJKSWFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-4-7-14-29-24(30)22-9-6-5-8-21(22)23(26-29)25(31)28-17-15-27(16-18-28)19-10-12-20(32-2)13-11-19/h5-6,8-13H,3-4,7,14-18H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one has a molecular weight of 434.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is sourced from PubChem (CID 171630980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).