methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate

C25H20N4O6 — CID 20876010

IUPACmethyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)Cn1nc(Cc3cccnc3)c3ccccc3c1=O)OCO2
InChIInChI=1S/C25H20N4O6/c1-33-25(32)18-10-21-22(35-14-34-21)11-19(18)27-23(30)13-29-24(31)17-7-3-2-6-16(17)20(28-29)9-15-5-4-8-26-12-15/h2-8,10-12H,9,13-14H2,1H3,(H,27,30)
InChIKeyJAZHTSKLPGSKOF-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.54
Rot. Bonds6

About methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 20876010) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
PubChem CID20876010
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Namemethyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)Cn1nc(Cc3cccnc3)c3ccccc3c1=O)OCO2
InChIInChI=1S/C25H20N4O6/c1-33-25(32)18-10-21-22(35-14-34-21)11-19(18)27-23(30)13-29-24(31)17-7-3-2-6-16(17)20(28-29)9-15-5-4-8-26-12-15/h2-8,10-12H,9,13-14H2,1H3,(H,27,30)
InChIKeyJAZHTSKLPGSKOF-UHFFFAOYSA-N
XLogP2.54
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 20876004
N-[(4-ethoxyphenyl)methyl]-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 20875995
2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20875983
methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate
CID 20912867
N-ethyl-N-(4-methoxyphenyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 20875976
2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
CID 20875926
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
N-(2-benzylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208461
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate (CID 20876010) is methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1NC(=O)Cn1nc(Cc3cccnc3)c3ccccc3c1=O)OCO2.
What is the InChIKey of methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is JAZHTSKLPGSKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c1-33-25(32)18-10-21-22(35-14-34-21)11-19(18)27-23(30)13-29-24(31)17-7-3-2-6-16(17)20(28-29)9-15-5-4-8-26-12-15/h2-8,10-12H,9,13-14H2,1H3,(H,27,30).
What are the key properties of methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 472.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20876010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).