methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C15H20N4O3 — CID 175890903

IUPACmethyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cn2c([C@H]3CCC[C@@H](N)C3)nnc2cc1OC
InChIInChI=1S/C15H20N4O3/c1-21-12-7-13-17-18-14(9-4-3-5-10(16)6-9)19(13)8-11(12)15(20)22-2/h7-10H,3-6,16H2,1-2H3/t9-,10+/m0/s1
InChIKeyJRPXABXEQUNDNS-VHSXEESVSA-N
MW304.35 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 175890903) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID175890903
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Namemethyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cn2c([C@H]3CCC[C@@H](N)C3)nnc2cc1OC
InChIInChI=1S/C15H20N4O3/c1-21-12-7-13-17-18-14(9-4-3-5-10(16)6-9)19(13)8-11(12)15(20)22-2/h7-10H,3-6,16H2,1-2H3/t9-,10+/m0/s1
InChIKeyJRPXABXEQUNDNS-VHSXEESVSA-N
XLogP1.51
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 175890903) is methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cn2c([C@H]3CCC[C@@H](N)C3)nnc2cc1OC.
What is the InChIKey of methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is JRPXABXEQUNDNS-VHSXEESVSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-21-12-7-13-17-18-14(9-4-3-5-10(16)6-9)19(13)8-11(12)15(20)22-2/h7-10H,3-6,16H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3R)-3-aminocyclohexyl]-7-methoxy-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 175890903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).