methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate

C29H29N7O2 — CID 15187689

IUPACmethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate
SMILESCCCCc1nc(-c2nc(C)ccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)
InChIKeyMOCGESLJAITIDQ-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.28
Rot. Bonds9

About methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate

methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate (PubChem CID 15187689) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate
PubChem CID15187689
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Namemethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate
SMILESCCCCc1nc(-c2nc(C)ccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)
InChIKeyMOCGESLJAITIDQ-UHFFFAOYSA-N
XLogP5.28
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate (CID 15187689) is methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate is CCCCc1nc(-c2nc(C)ccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate?
The InChIKey is MOCGESLJAITIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35).
What are the key properties of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate?
methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 15187689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).