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

C29H22N4O3 — CID 121049142

IUPAC2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C29H22N4O3/c34-27(20-10-2-1-3-11-20)23-14-5-6-15-24(23)28(35)31-18-26-22-13-4-7-16-25(22)29(36)33(32-26)19-21-12-8-9-17-30-21/h1-17H,18-19H2,(H,31,35)
InChIKeyGLHPLZORPJAFLX-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.00
Rot. Bonds7

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

2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 121049142) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
PubChem CID121049142
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C29H22N4O3/c34-27(20-10-2-1-3-11-20)23-14-5-6-15-24(23)28(35)31-18-26-22-13-4-7-16-25(22)29(36)33(32-26)19-21-12-8-9-17-30-21/h1-17H,18-19H2,(H,31,35)
InChIKeyGLHPLZORPJAFLX-UHFFFAOYSA-N
XLogP4.00
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 121049138
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
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
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]-1,3-benzothiazole-2-carboxamide
CID 121049327
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 121049286
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
CID 121049128
4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049288

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The IUPAC name of 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (CID 121049142) is 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The InChIKey is GLHPLZORPJAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-27(20-10-2-1-3-11-20)23-14-5-6-15-24(23)28(35)31-18-26-22-13-4-7-16-25(22)29(36)33(32-26)19-21-12-8-9-17-30-21/h1-17H,18-19H2,(H,31,35).
What are the key properties of 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 474.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 121049142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).