methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C18H23N3O4 — CID 164632302

IUPACmethyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCCOc1ccc(-c2nnc3n2CC[C@H](C(=O)OC)C3)cc1OC
InChIInChI=1S/C18H23N3O4/c1-4-9-25-14-6-5-12(10-15(14)23-2)17-20-19-16-11-13(18(22)24-3)7-8-21(16)17/h5-6,10,13H,4,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyOMPPSUBQBXRITJ-ZDUSSCGKSA-N
MW345.40 g/mol
LogP2.48
Rot. Bonds6

About methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 164632302) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID164632302
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCCOc1ccc(-c2nnc3n2CC[C@H](C(=O)OC)C3)cc1OC
InChIInChI=1S/C18H23N3O4/c1-4-9-25-14-6-5-12(10-15(14)23-2)17-20-19-16-11-13(18(22)24-3)7-8-21(16)17/h5-6,10,13H,4,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyOMPPSUBQBXRITJ-ZDUSSCGKSA-N
XLogP2.48
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 164632302) is methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is CCCOc1ccc(-c2nnc3n2CC[C@H](C(=O)OC)C3)cc1OC.
What is the InChIKey of methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is OMPPSUBQBXRITJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-9-25-14-6-5-12(10-15(14)23-2)17-20-19-16-11-13(18(22)24-3)7-8-21(16)17/h5-6,10,13H,4,7-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(3-methoxy-4-propoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 164632302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).