methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C24H20N4O5 — CID 11554070

IUPACmethyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC)c3)cc2[nH]1
InChIInChI=1S/C24H20N4O5/c1-32-16-7-5-6-15(13-16)28-21(29)17-8-3-4-9-18(17)24(28,31)14-10-11-19-20(12-14)26-22(25-19)27-23(30)33-2/h3-13,31H,1-2H3,(H2,25,26,27,30)
InChIKeyXUVBCCAHCFQSCS-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.60
Rot. Bonds4

About methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11554070) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11554070
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Namemethyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC)c3)cc2[nH]1
InChIInChI=1S/C24H20N4O5/c1-32-16-7-5-6-15(13-16)28-21(29)17-8-3-4-9-18(17)24(28,31)14-10-11-19-20(12-14)26-22(25-19)27-23(30)33-2/h3-13,31H,1-2H3,(H2,25,26,27,30)
InChIKeyXUVBCCAHCFQSCS-UHFFFAOYSA-N
XLogP3.60
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.60
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-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11554070) is methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is XUVBCCAHCFQSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-32-16-7-5-6-15(13-16)28-21(29)17-8-3-4-9-18(17)24(28,31)14-10-11-19-20(12-14)26-22(25-19)27-23(30)33-2/h3-13,31H,1-2H3,(H2,25,26,27,30).
What are the key properties of methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 444.45 g/mol, XLogP of 3.60, 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-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11554070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).