3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid

C31H38N4O4 — CID 10143203

IUPAC3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C31H38N4O4/c36-28(32-25-3-1-2-24(10-25)29(37)38)27-26(17-39-31-14-21-7-22(15-31)9-23(8-21)16-31)33-35(34-27)30-11-18-4-19(12-30)6-20(5-18)13-30/h1-3,10,18-23H,4-9,11-17H2,(H,32,36)(H,37,38)
InChIKeyXXSSRBYRPWNCAB-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.64
Rot. Bonds7

About 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid

3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid (PubChem CID 10143203) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid
PubChem CID10143203
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C31H38N4O4/c36-28(32-25-3-1-2-24(10-25)29(37)38)27-26(17-39-31-14-21-7-22(15-31)9-23(8-21)16-31)33-35(34-27)30-11-18-4-19(12-30)6-20(5-18)13-30/h1-3,10,18-23H,4-9,11-17H2,(H,32,36)(H,37,38)
InChIKeyXXSSRBYRPWNCAB-UHFFFAOYSA-N
XLogP5.64
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid
CID 10116585
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405503
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11498527
benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
CID 54265492
3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405536
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11583614
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
CID 18405514
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 22291982

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid (CID 10143203) is 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)nc2COC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid?
The InChIKey is XXSSRBYRPWNCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c36-28(32-25-3-1-2-24(10-25)29(37)38)27-26(17-39-31-14-21-7-22(15-31)9-23(8-21)16-31)33-35(34-27)30-11-18-4-19(12-30)6-20(5-18)13-30/h1-3,10,18-23H,4-9,11-17H2,(H,32,36)(H,37,38).
What are the key properties of 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid?
3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid has a molecular weight of 530.67 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10143203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).