3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide

C22H20N4O2 — CID 3570049

IUPAC3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2cccc3ncccc23)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O2/c1-2-3-14-26-22(28)16-9-5-4-8-15(16)20(25-26)21(27)24-19-12-6-11-18-17(19)10-7-13-23-18/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyQKEGUXCQVFSPQM-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.00
Rot. Bonds5

About 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide

3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide (PubChem CID 3570049) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
PubChem CID3570049
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2cccc3ncccc23)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O2/c1-2-3-14-26-22(28)16-9-5-4-8-15(16)20(25-26)21(27)24-19-12-6-11-18-17(19)10-7-13-23-18/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyQKEGUXCQVFSPQM-UHFFFAOYSA-N
XLogP4.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.00
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-quinolin-5-ylphthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide (CID 3570049) is 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2cccc3ncccc23)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide?
The InChIKey is QKEGUXCQVFSPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-3-14-26-22(28)16-9-5-4-8-15(16)20(25-26)21(27)24-19-12-6-11-18-17(19)10-7-13-23-18/h4-13H,2-3,14H2,1H3,(H,24,27).
What are the key properties of 3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide?
3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 4.00, 5 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-quinolin-5-ylphthalazine-1-carboxamide is sourced from PubChem (CID 3570049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).