3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide

C22H21ClN4O4 — CID 15999861

IUPAC3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-31-18-9-8-14(12-17(18)23)27-22(30)16-7-3-2-6-15(16)20(25-27)21(29)24-13-19(28)26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,24,29)
InChIKeyUAESMPCKKBOZIZ-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.40
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide (PubChem CID 15999861) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
PubChem CID15999861
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-31-18-9-8-14(12-17(18)23)27-22(30)16-7-3-2-6-15(16)20(25-27)21(29)24-13-19(28)26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,24,29)
InChIKeyUAESMPCKKBOZIZ-UHFFFAOYSA-N
XLogP2.40
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
3-[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388047
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
CID 3242338
3-(3-chloro-4-methoxyphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 3245140
N-butyl-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4053667
N-(Butan-2-YL)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229926
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 4229928
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4229930
N-[(4-Fluorophenyl)methyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229933
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252973
2-{[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-(propan-2-YL)acetamide
CID 5073112
N-[2-(4-Carbamoylpiperidin-1-YL)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 5073296

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide (CID 15999861) is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide?
The InChIKey is UAESMPCKKBOZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-31-18-9-8-14(12-17(18)23)27-22(30)16-7-3-2-6-15(16)20(25-27)21(29)24-13-19(28)26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,24,29).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 15999861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).