pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H29N7O2 — CID 14962932

IUPACpyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OCc3ccncc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H29N7O2/c1-2-3-11-29-34-28-10-6-9-27(32(40)41-21-23-16-18-33-19-17-23)30(28)39(29)20-22-12-14-24(15-13-22)25-7-4-5-8-26(25)31-35-37-38-36-31/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,35,36,37,38)
InChIKeyRCQXDDVIPANKSD-UHFFFAOYSA-N
MW543.63 g/mol
LogP6.03
Rot. Bonds10

About pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 14962932) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID14962932
Molecular FormulaC32H29N7O2
Molecular Weight543.63 g/mol
Exact Mass543.24
IUPAC Namepyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OCc3ccncc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H29N7O2/c1-2-3-11-29-34-28-10-6-9-27(32(40)41-21-23-16-18-33-19-17-23)30(28)39(29)20-22-12-14-24(15-13-22)25-7-4-5-8-26(25)31-35-37-38-36-31/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,35,36,37,38)
InChIKeyRCQXDDVIPANKSD-UHFFFAOYSA-N
XLogP6.03
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
2-piperidin-1-ylethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962935
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19889601
2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 10460419
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 14962932) is pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2cccc(C(=O)OCc3ccncc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is RCQXDDVIPANKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-2-3-11-29-34-28-10-6-9-27(32(40)41-21-23-16-18-33-19-17-23)30(28)39(29)20-22-12-14-24(15-13-22)25-7-4-5-8-26(25)31-35-37-38-36-31/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,35,36,37,38).
What are the key properties of pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 14962932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).