methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate

C28H27N7O2 — CID 15187692

IUPACmethyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate
SMILESCCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O2/c1-3-4-9-26-30-25(21-14-22(16-29-15-21)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)23-7-5-6-8-24(23)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34)
InChIKeyHTVVKQCYUANDBC-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.97
Rot. Bonds9

About methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate

methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate (PubChem CID 15187692) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate
PubChem CID15187692
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Namemethyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate
SMILESCCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27N7O2/c1-3-4-9-26-30-25(21-14-22(16-29-15-21)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)23-7-5-6-8-24(23)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34)
InChIKeyHTVVKQCYUANDBC-UHFFFAOYSA-N
XLogP4.97
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate (CID 15187692) is methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate is CCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate?
The InChIKey is HTVVKQCYUANDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-3-4-9-26-30-25(21-14-22(16-29-15-21)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)23-7-5-6-8-24(23)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate?
methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 15187692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).