methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate

C20H19N3O6 — CID 4249551

IUPACmethyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O6/c1-27-13-8-12(9-14(10-13)28-2)23-20(26)16-7-5-4-6-15(16)18(22-23)19(25)21-11-17(24)29-3/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyKCFUHVBPVWXRIZ-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.31
Rot. Bonds6

About methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate

methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate (PubChem CID 4249551) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
PubChem CID4249551
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O6/c1-27-13-8-12(9-14(10-13)28-2)23-20(26)16-7-5-4-6-15(16)18(22-23)19(25)21-11-17(24)29-3/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyKCFUHVBPVWXRIZ-UHFFFAOYSA-N
XLogP1.31
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
CID 22334171
3-(3,5-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 15992156
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
3-(4-methoxyphenyl)-4-oxo-N-pyridin-1-ium-2-ylphthalazine-1-carboxamide
CID 4253119
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 15993101
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
2-(3,5-dimethoxyphenyl)-4-(morpholine-4-carbonyl)phthalazin-1-one
CID 4249553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate (CID 4249551) is methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate is COC(=O)CNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The InChIKey is KCFUHVBPVWXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-27-13-8-12(9-14(10-13)28-2)23-20(26)16-7-5-4-6-15(16)18(22-23)19(25)21-11-17(24)29-3/h4-10H,11H2,1-3H3,(H,21,25).
What are the key properties of methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate has a molecular weight of 397.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 4249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).