N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide

C23H18N6O2 — CID 121049138

IUPACN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H18N6O2/c30-22(15-8-9-19-20(11-15)27-14-26-19)25-12-21-17-6-1-2-7-18(17)23(31)29(28-21)13-16-5-3-4-10-24-16/h1-11,14H,12-13H2,(H,25,30)(H,26,27)
InChIKeyROVFISSNWCXHDM-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.65
Rot. Bonds5

About N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide

N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 121049138) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID121049138
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC NameN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H18N6O2/c30-22(15-8-9-19-20(11-15)27-14-26-19)25-12-21-17-6-1-2-7-18(17)23(31)29(28-21)13-16-5-3-4-10-24-16/h1-11,14H,12-13H2,(H,25,30)(H,26,27)
InChIKeyROVFISSNWCXHDM-UHFFFAOYSA-N
XLogP2.65
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 90490390
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
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
4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049288
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]-1,3-benzothiazole-2-carboxamide
CID 121049327
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
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
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
CID 121049128

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 121049138) is N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ROVFISSNWCXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c30-22(15-8-9-19-20(11-15)27-14-26-19)25-12-21-17-6-1-2-7-18(17)23(31)29(28-21)13-16-5-3-4-10-24-16/h1-11,14H,12-13H2,(H,25,30)(H,26,27).
What are the key properties of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 121049138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).