[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate

C23H19N5O4 — CID 91503435

IUPAC[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-24-22(30)32-21-26-18-9-8-15(11-19(18)27-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-25-12-14/h2-12,31H,13H2,1H3,(H,24,30)(H,26,27)
InChIKeyWRJWNZBZQYHSHT-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.53
Rot. Bonds4

About [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate

[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate (PubChem CID 91503435) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
PubChem CID91503435
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-24-22(30)32-21-26-18-9-8-15(11-19(18)27-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-25-12-14/h2-12,31H,13H2,1H3,(H,24,30)(H,26,27)
InChIKeyWRJWNZBZQYHSHT-UHFFFAOYSA-N
XLogP2.53
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate with MolForge

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Related Compounds

[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
CID 91469283
[6-[1-hydroxy-2-(2-methylphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
CID 91240783
benzyl-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 67044537
2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11547108
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11554007
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 87760913
3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11706017
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid
CID 67044705
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 67044338
3-(3H-benzimidazol-5-yl)-2-benzyl-3-hydroxyisoindol-1-one
CID 67044627
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 67044888
3-hydroxy-3-methyl-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 572155

Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
The IUPAC name of [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate (CID 91503435) is [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate.
What is the SMILES notation for [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
The canonical SMILES for [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate is CNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1.
What is the InChIKey of [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
The InChIKey is WRJWNZBZQYHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-24-22(30)32-21-26-18-9-8-15(11-19(18)27-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-25-12-14/h2-12,31H,13H2,1H3,(H,24,30)(H,26,27).
What are the key properties of [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate?
[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate has a molecular weight of 429.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate is sourced from PubChem (CID 91503435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).