N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

C22H15N5O3 — CID 135550025

IUPACN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESO=C(N=C1N=c2ccccc2=N1)c1ccc2c(O)n(Cc3ccncc3)c(O)c2c1
InChIInChI=1S/C22H15N5O3/c28-19(26-22-24-17-3-1-2-4-18(17)25-22)14-5-6-15-16(11-14)21(30)27(20(15)29)12-13-7-9-23-10-8-13/h1-11,29-30H,12H2
InChIKeyILZPLJPYOVCBRW-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.95
Rot. Bonds3

About N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (PubChem CID 135550025) has the molecular formula C22H15N5O3 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
PubChem CID135550025
Molecular FormulaC22H15N5O3
Molecular Weight397.39 g/mol
Exact Mass397.12
IUPAC NameN-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESO=C(N=C1N=c2ccccc2=N1)c1ccc2c(O)n(Cc3ccncc3)c(O)c2c1
InChIInChI=1S/C22H15N5O3/c28-19(26-22-24-17-3-1-2-4-18(17)25-22)14-5-6-15-16(11-14)21(30)27(20(15)29)12-13-7-9-23-10-8-13/h1-11,29-30H,12H2
InChIKeyILZPLJPYOVCBRW-UHFFFAOYSA-N
XLogP1.95
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 973451
1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
2-cyclohexyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1262106
1,3-dihydroxy-N-oxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 135906529
2-(2-methylpropyl)-1,3-dioxo-N'-(pyridin-3-ylcarbonyl)-2,3-dihydro-1H-isoindole-5-carbohydrazide
CID 1979853
1,3-dioxo-N'-(pyridin-3-ylcarbonyl)-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carbohydrazide
CID 4350901
N-[4-(1,3-dihydroxyisoindol-2-yl)benzoyl]iminopyridine-4-carboxamide
CID 162647180
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
N-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 135655438

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (CID 135550025) is N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is O=C(N=C1N=c2ccccc2=N1)c1ccc2c(O)n(Cc3ccncc3)c(O)c2c1.
What is the InChIKey of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The InChIKey is ILZPLJPYOVCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3/c28-19(26-22-24-17-3-1-2-4-18(17)25-22)14-5-6-15-16(11-14)21(30)27(20(15)29)12-13-7-9-23-10-8-13/h1-11,29-30H,12H2.
What are the key properties of N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 135550025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).