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

C27H34N4O4 — CID 10116585

IUPAC3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nn(C3CCCCC3)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H34N4O4/c32-25(28-21-6-4-5-20(12-21)26(33)34)24-23(29-31(30-24)22-7-2-1-3-8-22)16-35-27-13-17-9-18(14-27)11-19(10-17)15-27/h4-6,12,17-19,22H,1-3,7-11,13-16H2,(H,28,32)(H,33,34)
InChIKeyMNKQPQZCCAJPOQ-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.22
Rot. Bonds7

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

3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid (PubChem CID 10116585) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid
PubChem CID10116585
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nn(C3CCCCC3)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H34N4O4/c32-25(28-21-6-4-5-20(12-21)26(33)34)24-23(29-31(30-24)22-7-2-1-3-8-22)16-35-27-13-17-9-18(14-27)11-19(10-17)15-27/h4-6,12,17-19,22H,1-3,7-11,13-16H2,(H,28,32)(H,33,34)
InChIKeyMNKQPQZCCAJPOQ-UHFFFAOYSA-N
XLogP5.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid (CID 10116585) is 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nn(C3CCCCC3)nc2COC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid?
The InChIKey is MNKQPQZCCAJPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-25(28-21-6-4-5-20(12-21)26(33)34)24-23(29-31(30-24)22-7-2-1-3-8-22)16-35-27-13-17-9-18(14-27)11-19(10-17)15-27/h4-6,12,17-19,22H,1-3,7-11,13-16H2,(H,28,32)(H,33,34).
What are the key properties of 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid?
3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10116585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).