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

C30H34N8O3 — CID 19384158

IUPACethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-3-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OCC)ccn2CCC)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C30H34N8O3/c1-4-7-8-24-20-38(28-26(29(39)41-6-3)14-17-36(28)16-5-2)30(40)37(24)19-23-18-31-15-13-25(23)21-9-11-22(12-10-21)27-32-34-35-33-27/h9-15,17-18,20H,4-8,16,19H2,1-3H3,(H,32,33,34,35)
InChIKeyNLWGCDKQXKCCEY-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.66
Rot. Bonds12

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

ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-3-carboxylate (PubChem CID 19384158) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 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-propylpyrrole-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-propylpyrrole-3-carboxylate
PubChem CID19384158
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Nameethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-3-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OCC)ccn2CCC)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C30H34N8O3/c1-4-7-8-24-20-38(28-26(29(39)41-6-3)14-17-36(28)16-5-2)30(40)37(24)19-23-18-31-15-13-25(23)21-9-11-22(12-10-21)27-32-34-35-33-27/h9-15,17-18,20H,4-8,16,19H2,1-3H3,(H,32,33,34,35)
InChIKeyNLWGCDKQXKCCEY-UHFFFAOYSA-N
XLogP4.66
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.66
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-methylpyrrole-3-carboxylate
CID 19383568
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-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-(1-propyltetrazol-5-yl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383803
1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383745
4-butyl-1-(3-methylbutyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 10275385
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
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
4-butyl-1-(2-ethyl-3-oxocyclopropyl)-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681388
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
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

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-propylpyrrole-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-propylpyrrole-3-carboxylate (CID 19384158) is ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-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-propylpyrrole-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-propylpyrrole-3-carboxylate is CCCCc1cn(-c2c(C(=O)OCC)ccn2CCC)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-propylpyrrole-3-carboxylate?
The InChIKey is NLWGCDKQXKCCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-4-7-8-24-20-38(28-26(29(39)41-6-3)14-17-36(28)16-5-2)30(40)37(24)19-23-18-31-15-13-25(23)21-9-11-22(12-10-21)27-32-34-35-33-27/h9-15,17-18,20H,4-8,16,19H2,1-3H3,(H,32,33,34,35).
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-propylpyrrole-3-carboxylate?
ethyl 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propylpyrrole-3-carboxylate has a molecular weight of 554.66 g/mol, XLogP of 4.66, 12 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-propylpyrrole-3-carboxylate is sourced from PubChem (CID 19384158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).