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

C23H19N5O4 — CID 91509903

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-9-8-15(11-19(18)26-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-24-12-14/h2-12,31H,13H2,1H3,(H2,25,26,27,30)
InChIKeyIJPDDEXQDCSGFU-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.99
Rot. Bonds4

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

methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91509903) 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-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91509903
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-9-8-15(11-19(18)26-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-24-12-14/h2-12,31H,13H2,1H3,(H2,25,26,27,30)
InChIKeyIJPDDEXQDCSGFU-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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91509903) is methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is IJPDDEXQDCSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-22(30)27-21-25-18-9-8-15(11-19(18)26-21)23(31)17-7-3-2-6-16(17)20(29)28(23)13-14-5-4-10-24-12-14/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-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-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-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91509903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).