trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate

C18H25N5O3 — CID 97053822

IUPACtrans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H25N5O3/c1-11-9-12(2)23-18(19-11)21-15(22-23)10-16(24)20-14-8-6-4-5-7-13(14)17(25)26-3/h9,13-14H,4-8,10H2,1-3H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyLLIBAXAQNKJXQX-ZIAGYGMSSA-N
MW359.43 g/mol
LogP1.52
Rot. Bonds4

About trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate

trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate (PubChem CID 97053822) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate
PubChem CID97053822
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametrans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H25N5O3/c1-11-9-12(2)23-18(19-11)21-15(22-23)10-16(24)20-14-8-6-4-5-7-13(14)17(25)26-3/h9,13-14H,4-8,10H2,1-3H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyLLIBAXAQNKJXQX-ZIAGYGMSSA-N
XLogP1.52
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cycloheptyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3242709
N-[(S)-cyclohexyl(phenyl)methyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 51956546
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[1-(4-methoxyphenyl)cyclohexyl]acetamide
CID 16674489
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94030160
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94030161
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 71972240
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119492867
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide
CID 50950633
N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4099833
methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate
CID 71211347
5,7-dimethyl-N-(2-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 120575694
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 6460803

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate (CID 97053822) is trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate?
The InChIKey is LLIBAXAQNKJXQX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-11-9-12(2)23-18(19-11)21-15(22-23)10-16(24)20-14-8-6-4-5-7-13(14)17(25)26-3/h9,13-14H,4-8,10H2,1-3H3,(H,20,24)/t13-,14-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate?
trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 97053822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).