methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate

C21H21N3O6 — CID 7742229

IUPACmethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCCn1nc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O6/c1-5-24-20(26)13-9-7-6-8-12(13)18(23-24)19(25)22-15-11-17(29-3)16(28-2)10-14(15)21(27)30-4/h6-11H,5H2,1-4H3,(H,22,25)
InChIKeyGTWNMWDSPRDPLX-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds6

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

methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate (PubChem CID 7742229) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
PubChem CID7742229
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCCn1nc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O6/c1-5-24-20(26)13-9-7-6-8-12(13)18(23-24)19(25)22-15-11-17(29-3)16(28-2)10-14(15)21(27)30-4/h6-11H,5H2,1-4H3,(H,22,25)
InChIKeyGTWNMWDSPRDPLX-UHFFFAOYSA-N
XLogP2.47
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 55519315
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
3-ethyl-N'-(3-methoxy-4-phenylmethoxybenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 27563734
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
methyl 2-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 20970753
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 17442618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate (CID 7742229) is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate is CCn1nc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is GTWNMWDSPRDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-5-24-20(26)13-9-7-6-8-12(13)18(23-24)19(25)22-15-11-17(29-3)16(28-2)10-14(15)21(27)30-4/h6-11H,5H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 7742229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).