6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid

C16H16N2O2 — CID 19767962

IUPAC6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid
SMILESCC1=C(Cn2ccnc2)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H16N2O2/c1-11-14(9-18-7-6-17-10-18)3-2-12-8-13(16(19)20)4-5-15(11)12/h4-8,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyBAGBOOMSNUXXRA-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.00
Rot. Bonds3

About 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid

6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid (PubChem CID 19767962) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid
PubChem CID19767962
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid
SMILESCC1=C(Cn2ccnc2)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H16N2O2/c1-11-14(9-18-7-6-17-10-18)3-2-12-8-13(16(19)20)4-5-15(11)12/h4-8,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyBAGBOOMSNUXXRA-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Rolafagrel
CID 56009
2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, hydrochloride (1:1)
CID 175775
4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952957
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzoic acid
CID 22466803
Nafagrel
CID 65851
4-(1H-imidazol-1-ylmethyl)benzoic acid
CID 10330479
4-(3-Imidazol-1-ylpropyl)benzoic acid;hydrochloride
CID 12870525
8-Imidazol-1-yl-2-phenyloctanoic acid;hydrochloride
CID 12870538
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-13-carboxylic acid
CID 44325648
1-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-indene-4-carboxylic acid;hydrochloride
CID 45259630

Frequently Asked Questions

What is the IUPAC name of 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid (CID 19767962) is 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid is CC1=C(Cn2ccnc2)CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid?
The InChIKey is BAGBOOMSNUXXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-14(9-18-7-6-17-10-18)3-2-12-8-13(16(19)20)4-5-15(11)12/h4-8,10H,2-3,9H2,1H3,(H,19,20).
What are the key properties of 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid?
6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(imidazol-1-ylmethyl)-5-methyl-7,8-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 19767962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).