methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride

C31H32ClN3O5 — CID 175289970

IUPACmethyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2cccc(C(=O)OC)c2)C2CCCCC2)cc1.Cl
InChIInChI=1S/C31H31N3O5.ClH/c1-38-30(36)22-17-15-21(16-18-22)29-32-26-13-6-7-14-27(26)33(29)20-28(35)34(24-10-4-3-5-11-24)25-12-8-9-23(19-25)31(37)39-2;/h6-9,12-19,24H,3-5,10-11,20H2,1-2H3;1H
InChIKeyFZQVQYVFXNXUAV-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.06
Rot. Bonds7

About methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride

methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride (PubChem CID 175289970) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
PubChem CID175289970
Molecular FormulaC31H32ClN3O5
Molecular Weight562.07 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2cccc(C(=O)OC)c2)C2CCCCC2)cc1.Cl
InChIInChI=1S/C31H31N3O5.ClH/c1-38-30(36)22-17-15-21(16-18-22)29-32-26-13-6-7-14-27(26)33(29)20-28(35)34(24-10-4-3-5-11-24)25-12-8-9-23(19-25)31(37)39-2;/h6-9,12-19,24H,3-5,10-11,20H2,1-2H3;1H
InChIKeyFZQVQYVFXNXUAV-UHFFFAOYSA-N
XLogP6.06
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride (CID 175289970) is methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride is COC(=O)c1ccc(-c2nc3ccccc3n2CC(=O)N(c2cccc(C(=O)OC)c2)C2CCCCC2)cc1.Cl.
What is the InChIKey of methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride?
The InChIKey is FZQVQYVFXNXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5.ClH/c1-38-30(36)22-17-15-21(16-18-22)29-32-26-13-6-7-14-27(26)33(29)20-28(35)34(24-10-4-3-5-11-24)25-12-8-9-23(19-25)31(37)39-2;/h6-9,12-19,24H,3-5,10-11,20H2,1-2H3;1H.
What are the key properties of methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride?
methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride has a molecular weight of 562.07 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 175289970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).