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

C23H24N6O2 — CID 90490390

IUPACN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H24N6O2/c30-22(16-7-8-19-20(13-16)26-15-25-19)24-14-21-17-5-1-2-6-18(17)23(31)29(27-21)12-11-28-9-3-4-10-28/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,24,30)(H,25,26)
InChIKeyHFHZUOSMZVDEEV-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.30
Rot. Bonds6

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

N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 90490390) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID90490390
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H24N6O2/c30-22(16-7-8-19-20(13-16)26-15-25-19)24-14-21-17-5-1-2-6-18(17)23(31)29(27-21)12-11-28-9-3-4-10-28/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,24,30)(H,25,26)
InChIKeyHFHZUOSMZVDEEV-UHFFFAOYSA-N
XLogP2.30
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 121049138
3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 71779399
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 90490510
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1H-indole-2-carboxamide
CID 90490374
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
1-cyclohexyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490574
2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490539
5-oxo-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]pyrrolidine-2-carboxamide
CID 90490368
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 90490390) is N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HFHZUOSMZVDEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c30-22(16-7-8-19-20(13-16)26-15-25-19)24-14-21-17-5-1-2-6-18(17)23(31)29(27-21)12-11-28-9-3-4-10-28/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,24,30)(H,25,26).
What are the key properties of N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90490390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).