methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate

C22H22N4O7 — CID 22334171

IUPACmethyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O7/c1-31-16-9-8-13(10-17(16)32-2)26-22(30)15-7-5-4-6-14(15)20(25-26)21(29)24-11-18(27)23-12-19(28)33-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyIUGILJFURDOHPS-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.42
Rot. Bonds8

About methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate (PubChem CID 22334171) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
PubChem CID22334171
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Namemethyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O7/c1-31-16-9-8-13(10-17(16)32-2)26-22(30)15-7-5-4-6-14(15)20(25-26)21(29)24-11-18(27)23-12-19(28)33-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyIUGILJFURDOHPS-UHFFFAOYSA-N
XLogP0.42
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 22334121
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334172
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
CID 11957249
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate (CID 22334171) is methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate?
The InChIKey is IUGILJFURDOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-31-16-9-8-13(10-17(16)32-2)26-22(30)15-7-5-4-6-14(15)20(25-26)21(29)24-11-18(27)23-12-19(28)33-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29).
What are the key properties of methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate has a molecular weight of 454.44 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 22334171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).