methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H19N5O4 — CID 91470786

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccncc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-7-6-15(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)13-14-8-10-24-11-9-14/h2-12,31H,13H2,1H3,(H2,25,26,27,30)
InChIKeyQVMNMMOJRHKIIC-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.99
Rot. Bonds4

About methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91470786) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91470786
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccncc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-7-6-15(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)13-14-8-10-24-11-9-14/h2-12,31H,13H2,1H3,(H2,25,26,27,30)
InChIKeyQVMNMMOJRHKIIC-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

Bms-908662
CID 56931136
methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
US9567320, Example 5
CID 76955703
tert-butyl 4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245450
6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245476
cyclopropyl-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245530
2-cyclopropyl-1-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 129245681
cyclobutyl-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129260549
methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91470786) is methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccncc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QVMNMMOJRHKIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-7-6-15(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)13-14-8-10-24-11-9-14/h2-12,31H,13H2,1H3,(H2,25,26,27,30).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 429.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91470786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).