methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

C19H17N3O4 — CID 2673212

IUPACmethyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H17N3O4/c1-11-8-9-12(19(25)26-3)10-15(11)20-17(23)16-13-6-4-5-7-14(13)18(24)22(2)21-16/h4-10H,1-3H3,(H,20,23)
InChIKeyDPDPEHXWNAWECP-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 2673212) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID2673212
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H17N3O4/c1-11-8-9-12(19(25)26-3)10-15(11)20-17(23)16-13-6-4-5-7-14(13)18(24)22(2)21-16/h4-10H,1-3H3,(H,20,23)
InChIKeyDPDPEHXWNAWECP-UHFFFAOYSA-N
XLogP2.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 2673212) is methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is DPDPEHXWNAWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-8-9-12(19(25)26-3)10-15(11)20-17(23)16-13-6-4-5-7-14(13)18(24)22(2)21-16/h4-10H,1-3H3,(H,20,23).
What are the key properties of methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2673212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).