ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate

C28H30N8O3 — CID 19383568

IUPACethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OCC)ccn2C)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O3/c1-4-6-7-22-18-36(26-24(13-15-34(26)3)27(37)39-5-2)28(38)35(22)17-21-16-29-14-12-23(21)19-8-10-20(11-9-19)25-30-32-33-31-25/h8-16,18H,4-7,17H2,1-3H3,(H,30,31,32,33)
InChIKeyVSDRFOXIKRMJPW-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.79
Rot. Bonds10

About ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate

ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate (PubChem CID 19383568) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate
PubChem CID19383568
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Nameethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OCC)ccn2C)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O3/c1-4-6-7-22-18-36(26-24(13-15-34(26)3)27(37)39-5-2)28(38)35(22)17-21-16-29-14-12-23(21)19-8-10-20(11-9-19)25-30-32-33-31-25/h8-16,18H,4-7,17H2,1-3H3,(H,30,31,32,33)
InChIKeyVSDRFOXIKRMJPW-UHFFFAOYSA-N
XLogP3.79
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-3-carboxylate
CID 19384158
4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383226
4-butyl-1-(1-propyltetrazol-5-yl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383803
4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383695
4-butyl-1-(1-propylimidazol-2-yl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383620
methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate
CID 19383965
4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383859
4-butyl-1-(2-ethyl-3-oxocyclopropyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681388
4-butyl-1-(3-methylbutyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 10275385
1-(1-butan-2-yltetrazol-5-yl)-4-propyl-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383682
5-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrazole-4-carboxylic acid
CID 19383307
2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]cyclooctane-1-carboxylic acid
CID 54349908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate (CID 19383568) is ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate is CCCCc1cn(-c2c(C(=O)OCC)ccn2C)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate?
The InChIKey is VSDRFOXIKRMJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-4-6-7-22-18-36(26-24(13-15-34(26)3)27(37)39-5-2)28(38)35(22)17-21-16-29-14-12-23(21)19-8-10-20(11-9-19)25-30-32-33-31-25/h8-16,18H,4-7,17H2,1-3H3,(H,30,31,32,33).
What are the key properties of ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate?
ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 19383568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).