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

C25H21N5O5 — CID 11511144

IUPACmethyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(NC(C)=O)c3)cc2[nH]1
InChIInChI=1S/C25H21N5O5/c1-14(31)26-16-6-5-7-17(13-16)30-22(32)18-8-3-4-9-19(18)25(30,34)15-10-11-20-21(12-15)28-23(27-20)29-24(33)35-2/h3-13,34H,1-2H3,(H,26,31)(H2,27,28,29,33)
InChIKeyUVVURFQONPQZLB-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.55
Rot. Bonds4

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

methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11511144) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11511144
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Namemethyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(NC(C)=O)c3)cc2[nH]1
InChIInChI=1S/C25H21N5O5/c1-14(31)26-16-6-5-7-17(13-16)30-22(32)18-8-3-4-9-19(18)25(30,34)15-10-11-20-21(12-15)28-23(27-20)29-24(33)35-2/h3-13,34H,1-2H3,(H,26,31)(H2,27,28,29,33)
InChIKeyUVVURFQONPQZLB-UHFFFAOYSA-N
XLogP3.55
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-908662
CID 56931136
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
2-Methoxycarbonylamino-1H-benzoimidazole-6-carboxylic acid
CID 13043986
4'-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579887
ethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
CID 44580709
methyl N-[6-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]carbamate
CID 168280477
2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 22325349
4-(6-(4-butylphenyl)-1H-benzo[d]imidazol-2-yl)benzoic acid
CID 16062171
2-{4-[(3,4-dimethyl-phenyl)-hydroxy-methyl]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11187876
2-[4-[hydroxy-(2-methylphenyl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11439732
methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11495760

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11511144) is methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(NC(C)=O)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is UVVURFQONPQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-14(31)26-16-6-5-7-17(13-16)30-22(32)18-8-3-4-9-19(18)25(30,34)15-10-11-20-21(12-15)28-23(27-20)29-24(33)35-2/h3-13,34H,1-2H3,(H,26,31)(H2,27,28,29,33).
What are the key properties of methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 471.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).