ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate

C34H33N7O3 — CID 10168097

IUPACethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate
SMILESCCCCc1nc2ccn(Cc3ccccc3C(=O)OCC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O3/c1-3-5-14-30-35-29-19-20-40(22-25-10-6-7-12-27(25)34(43)44-4-2)33(42)31(29)41(30)21-23-15-17-24(18-16-23)26-11-8-9-13-28(26)32-36-38-39-37-32/h6-13,15-20H,3-5,14,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeySEDHRMXNXHQPIV-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.66
Rot. Bonds11

About ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate

ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate (PubChem CID 10168097) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate
PubChem CID10168097
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC Nameethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate
SMILESCCCCc1nc2ccn(Cc3ccccc3C(=O)OCC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O3/c1-3-5-14-30-35-29-19-20-40(22-25-10-6-7-12-27(25)34(43)44-4-2)33(42)31(29)41(30)21-23-15-17-24(18-16-23)26-11-8-9-13-28(26)32-36-38-39-37-32/h6-13,15-20H,3-5,14,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeySEDHRMXNXHQPIV-UHFFFAOYSA-N
XLogP5.66
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate (CID 10168097) is ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate is CCCCc1nc2ccn(Cc3ccccc3C(=O)OCC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate?
The InChIKey is SEDHRMXNXHQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-3-5-14-30-35-29-19-20-40(22-25-10-6-7-12-27(25)34(43)44-4-2)33(42)31(29)41(30)21-23-15-17-24(18-16-23)26-11-8-9-13-28(26)32-36-38-39-37-32/h6-13,15-20H,3-5,14,21-22H2,1-2H3,(H,36,37,38,39).
What are the key properties of ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate?
ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate has a molecular weight of 587.68 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate is sourced from PubChem (CID 10168097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).