3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide

C23H26N4O2 — CID 25162131

IUPAC3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O2/c1-2-3-16-27-23(29)18-11-5-4-10-17(18)21(25-27)22(28)24-19-12-6-7-13-20(19)26-14-8-9-15-26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H,24,28)
InChIKeyBIBBQBFATGPMLM-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.05
Rot. Bonds6

About 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide

3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide (PubChem CID 25162131) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
PubChem CID25162131
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O2/c1-2-3-16-27-23(29)18-11-5-4-10-17(18)21(25-27)22(28)24-19-12-6-7-13-20(19)26-14-8-9-15-26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H,24,28)
InChIKeyBIBBQBFATGPMLM-UHFFFAOYSA-N
XLogP4.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide (CID 25162131) is 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The InChIKey is BIBBQBFATGPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-3-16-27-23(29)18-11-5-4-10-17(18)21(25-27)22(28)24-19-12-6-7-13-20(19)26-14-8-9-15-26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H,24,28).
What are the key properties of 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 25162131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).