benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H22N4O2 — CID 68553080

IUPACbenzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(-c2ccc3nc(C4CCCN4C(=O)OCc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C26H22N4O2/c27-16-18-8-10-20(11-9-18)21-12-13-22-23(15-21)29-25(28-22)24-7-4-14-30(24)26(31)32-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,24H,4,7,14,17H2,(H,28,29)
InChIKeyFVNPQJABNGOHJT-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.58
Rot. Bonds4

About benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 68553080) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID68553080
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Namebenzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(-c2ccc3nc(C4CCCN4C(=O)OCc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C26H22N4O2/c27-16-18-8-10-20(11-9-18)21-12-13-22-23(15-21)29-25(28-22)24-7-4-14-30(24)26(31)32-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,24H,4,7,14,17H2,(H,28,29)
InChIKeyFVNPQJABNGOHJT-UHFFFAOYSA-N
XLogP5.58
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
CID 89056405
CID 89056405
benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58348763

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 68553080) is benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is N#Cc1ccc(-c2ccc3nc(C4CCCN4C(=O)OCc4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FVNPQJABNGOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c27-16-18-8-10-20(11-9-18)21-12-13-22-23(15-21)29-25(28-22)24-7-4-14-30(24)26(31)32-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,24H,4,7,14,17H2,(H,28,29).
What are the key properties of benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).