ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C27H30N6O4 — CID 22068588

IUPACethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(C(C)CO)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C27H30N6O4/c1-4-8-22-28-23(17(3)16-34)24(27(36)37-5-2)33(22)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25(35)26-29-31-32-30-26/h6-7,9-14,17,34H,4-5,8,15-16H2,1-3H3,(H,29,30,31,32)
InChIKeyNLYFEVUYFRAWBZ-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.57
Rot. Bonds11

About ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 22068588) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID22068588
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Nameethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(C(C)CO)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C27H30N6O4/c1-4-8-22-28-23(17(3)16-34)24(27(36)37-5-2)33(22)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25(35)26-29-31-32-30-26/h6-7,9-14,17,34H,4-5,8,15-16H2,1-3H3,(H,29,30,31,32)
InChIKeyNLYFEVUYFRAWBZ-UHFFFAOYSA-N
XLogP3.57
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10790138
ethyl 2-propyl-5-(1-sulfanylethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86688798
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 91168106
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
CID 10555207
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036150
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 71481052
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 22068588) is ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)CO)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is NLYFEVUYFRAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-4-8-22-28-23(17(3)16-34)24(27(36)37-5-2)33(22)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25(35)26-29-31-32-30-26/h6-7,9-14,17,34H,4-5,8,15-16H2,1-3H3,(H,29,30,31,32).
What are the key properties of ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazole-5-carbonyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 22068588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).