2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C25H32N4O2 — CID 9277369

IUPAC2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H32N4O2/c30-22(15-24-11-17-10-18(12-24)14-25(31,13-17)16-24)26-20-7-5-19(6-8-20)23-28-27-21-4-2-1-3-9-29(21)23/h5-8,17-18,31H,1-4,9-16H2,(H,26,30)/t17-,18+,24?,25?
InChIKeyKOHZAUQQBXDIER-FLCJAFJVSA-N
MW420.56 g/mol
LogP4.33
Rot. Bonds4

About 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 9277369) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID9277369
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H32N4O2/c30-22(15-24-11-17-10-18(12-24)14-25(31,13-17)16-24)26-20-7-5-19(6-8-20)23-28-27-21-4-2-1-3-9-29(21)23/h5-8,17-18,31H,1-4,9-16H2,(H,26,30)/t17-,18+,24?,25?
InChIKeyKOHZAUQQBXDIER-FLCJAFJVSA-N
XLogP4.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
2-(4-aminophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;hydrochloride
CID 119676576
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 119883358
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-(3-hydroxy-1-adamantyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]acetamide
CID 24620546
3,3-dimethyl-5-oxo-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]pentanoic acid
CID 27154022
2-(3-hydroxy-1-adamantyl)-N-[4-(triazol-2-yl)phenyl]acetamide
CID 51117266
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
7-amino-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]heptanamide
CID 119883320

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 9277369) is 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is KOHZAUQQBXDIER-FLCJAFJVSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-22(15-24-11-17-10-18(12-24)14-25(31,13-17)16-24)26-20-7-5-19(6-8-20)23-28-27-21-4-2-1-3-9-29(21)23/h5-8,17-18,31H,1-4,9-16H2,(H,26,30)/t17-,18+,24?,25?.
What are the key properties of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 9277369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).