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

C22H17N5O4 — CID 91021075

IUPACmethyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H17N5O4/c1-31-21(29)26-20-24-17-9-8-13(11-18(17)25-20)22(30)16-7-3-2-6-15(16)19(28)27(22)14-5-4-10-23-12-14/h2-12,30H,1H3,(H2,24,25,26,29)
InChIKeyFSSSSCMWCSNADZ-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.99
Rot. Bonds3

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

methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 91021075) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID91021075
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Namemethyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H17N5O4/c1-31-21(29)26-20-24-17-9-8-13(11-18(17)25-20)22(30)16-7-3-2-6-15(16)19(28)27(22)14-5-4-10-23-12-14/h2-12,30H,1H3,(H2,24,25,26,29)
InChIKeyFSSSSCMWCSNADZ-UHFFFAOYSA-N
XLogP2.99
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 91021075) is methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccnc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FSSSSCMWCSNADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-31-21(29)26-20-24-17-9-8-13(11-18(17)25-20)22(30)16-7-3-2-6-15(16)19(28)27(22)14-5-4-10-23-12-14/h2-12,30H,1H3,(H2,24,25,26,29).
What are the key properties of methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 415.41 g/mol, XLogP of 2.99, 3 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-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91021075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).