3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide

C26H26N4O4 — CID 121049211

IUPAC3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C26H26N4O4/c1-3-33-23-13-12-18(15-24(23)34-4-2)25(31)28-16-22-20-10-5-6-11-21(20)26(32)30(29-22)17-19-9-7-8-14-27-19/h5-15H,3-4,16-17H2,1-2H3,(H,28,31)
InChIKeyYMZPVKMFWQCYPL-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.57
Rot. Bonds9

About 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide

3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 121049211) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
PubChem CID121049211
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C26H26N4O4/c1-3-33-23-13-12-18(15-24(23)34-4-2)25(31)28-16-22-20-10-5-6-11-21(20)26(32)30(29-22)17-19-9-7-8-14-27-19/h5-15H,3-4,16-17H2,1-2H3,(H,28,31)
InChIKeyYMZPVKMFWQCYPL-UHFFFAOYSA-N
XLogP3.57
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 121049138
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 121049286
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049288
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049418
3-ethoxy-4-(2-phenoxyethoxy)-N-(pyridin-2-ylmethyl)benzamide
CID 35511449

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (CID 121049211) is 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is CCOc1ccc(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The InChIKey is YMZPVKMFWQCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-33-23-13-12-18(15-24(23)34-4-2)25(31)28-16-22-20-10-5-6-11-21(20)26(32)30(29-22)17-19-9-7-8-14-27-19/h5-15H,3-4,16-17H2,1-2H3,(H,28,31).
What are the key properties of 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 121049211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).