methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C18H22N4O2 — CID 136557057

IUPACmethyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)C1CCn2c(nnc2CN2CCCc3ccccc32)C1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)14-8-10-22-16(11-14)19-20-17(22)12-21-9-4-6-13-5-2-3-7-15(13)21/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyBVJFONCUPWWPPN-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.97
Rot. Bonds3

About methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 136557057) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID136557057
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)C1CCn2c(nnc2CN2CCCc3ccccc32)C1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)14-8-10-22-16(11-14)19-20-17(22)12-21-9-4-6-13-5-2-3-7-15(13)21/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyBVJFONCUPWWPPN-UHFFFAOYSA-N
XLogP1.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 136557057) is methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)C1CCn2c(nnc2CN2CCCc3ccccc32)C1.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is BVJFONCUPWWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-18(23)14-8-10-22-16(11-14)19-20-17(22)12-21-9-4-6-13-5-2-3-7-15(13)21/h2-3,5,7,14H,4,6,8-12H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 136557057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).