2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid

C25H22ClN7O2 — CID 19925908

IUPAC2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1
InChIInChI=1S/C25H22ClN7O2/c1-2-3-8-21-28-23(26)22(25(34)35)33(21)14-15-9-11-19-16(13-15)10-12-20(27-19)17-6-4-5-7-18(17)24-29-31-32-30-24/h4-7,9-13H,2-3,8,14H2,1H3,(H,34,35)(H,29,30,31,32)
InChIKeyKCNWWAQPMHBHIE-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.02
Rot. Bonds8

About 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid (PubChem CID 19925908) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
PubChem CID19925908
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1
InChIInChI=1S/C25H22ClN7O2/c1-2-3-8-21-28-23(26)22(25(34)35)33(21)14-15-9-11-19-16(13-15)10-12-20(27-19)17-6-4-5-7-18(17)24-29-31-32-30-24/h4-7,9-13H,2-3,8,14H2,1H3,(H,34,35)(H,29,30,31,32)
InChIKeyKCNWWAQPMHBHIE-UHFFFAOYSA-N
XLogP5.02
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 90465956
3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid
CID 18954332
[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl] hydrogen carbonate
CID 67792784
3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 167709541
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037
2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138744189
5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91159630
5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 167709539

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid (CID 19925908) is 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.
What is the InChIKey of 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?
The InChIKey is KCNWWAQPMHBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c1-2-3-8-21-28-23(26)22(25(34)35)33(21)14-15-9-11-19-16(13-15)10-12-20(27-19)17-6-4-5-7-18(17)24-29-31-32-30-24/h4-7,9-13H,2-3,8,14H2,1H3,(H,34,35)(H,29,30,31,32).
What are the key properties of 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid has a molecular weight of 487.95 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).