2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

C23H24N6O2 — CID 99164422

IUPAC2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCCCn1nc(C(=O)N2CCN(c3ncccc3C#N)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H24N6O2/c1-2-3-11-29-22(30)19-9-5-4-8-18(19)20(26-29)23(31)28-14-12-27(13-15-28)21-17(16-24)7-6-10-25-21/h4-10H,2-3,11-15H2,1H3
InChIKeySVJQITPBFNNWLD-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.43
Rot. Bonds5

About 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 99164422) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID99164422
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCCCn1nc(C(=O)N2CCN(c3ncccc3C#N)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H24N6O2/c1-2-3-11-29-22(30)19-9-5-4-8-18(19)20(26-29)23(31)28-14-12-27(13-15-28)21-17(16-24)7-6-10-25-21/h4-10H,2-3,11-15H2,1H3
InChIKeySVJQITPBFNNWLD-UHFFFAOYSA-N
XLogP2.43
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 99164422) is 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is CCCCn1nc(C(=O)N2CCN(c3ncccc3C#N)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SVJQITPBFNNWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-2-3-11-29-22(30)19-9-5-4-8-18(19)20(26-29)23(31)28-14-12-27(13-15-28)21-17(16-24)7-6-10-25-21/h4-10H,2-3,11-15H2,1H3.
What are the key properties of 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 99164422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).