methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)

C29H28N6O6 — CID 158454175

IUPACmethyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
SMILESCOC(=O)c1ccc2nc[nH]c2c1.COC(=O)c1ccc2ncn(C)c2c1.COC(=O)c1ccc2ncn(C)c2c1
InChIInChI=1S/2C10H10N2O2.C9H8N2O2/c2*1-12-6-11-8-4-3-7(5-9(8)12)10(13)14-2;1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2*3-6H,1-2H3;2-5H,1H3,(H,10,11)
InChIKeyHEJDMQKDFTZHHR-UHFFFAOYSA-N
MW556.58 g/mol
LogP4.07
Rot. Bonds3

About methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)

methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) (PubChem CID 158454175) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate).

Molecular Properties

Compound Namemethyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
PubChem CID158454175
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Namemethyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
SMILESCOC(=O)c1ccc2nc[nH]c2c1.COC(=O)c1ccc2ncn(C)c2c1.COC(=O)c1ccc2ncn(C)c2c1
InChIInChI=1S/2C10H10N2O2.C9H8N2O2/c2*1-12-6-11-8-4-3-7(5-9(8)12)10(13)14-2;1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2*3-6H,1-2H3;2-5H,1H3,(H,10,11)
InChIKeyHEJDMQKDFTZHHR-UHFFFAOYSA-N
XLogP4.07
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
methyl 3-acetylbenzimidazole-5-carboxylate
CID 12795316
3-methylbenzimidazole-5-carboxamide
CID 21105052
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
CID 18847497
1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate
CID 159419098
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
CID 101239642
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340
octyl 3H-benzimidazole-5-carboxylate
CID 149159122

Frequently Asked Questions

What is the IUPAC name of methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)?
The IUPAC name of methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) (CID 158454175) is methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate).
What is the SMILES notation for methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)?
The canonical SMILES for methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) is COC(=O)c1ccc2nc[nH]c2c1.COC(=O)c1ccc2ncn(C)c2c1.COC(=O)c1ccc2ncn(C)c2c1.
What is the InChIKey of methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)?
The InChIKey is HEJDMQKDFTZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N2O2.C9H8N2O2/c2*1-12-6-11-8-4-3-7(5-9(8)12)10(13)14-2;1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2*3-6H,1-2H3;2-5H,1H3,(H,10,11).
What are the key properties of methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)?
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) has a molecular weight of 556.58 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate) is sourced from PubChem (CID 158454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).