methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate

C24H25ClN4O3 — CID 162655687

IUPACmethyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate
SMILESCOC(=O)CC1Cc2cc(Cl)ccc2-n2c(C3CCC(Oc4ccccn4)CC3)nnc21
InChIInChI=1S/C24H25ClN4O3/c1-31-22(30)14-17-12-16-13-18(25)7-10-20(16)29-23(27-28-24(17)29)15-5-8-19(9-6-15)32-21-4-2-3-11-26-21/h2-4,7,10-11,13,15,17,19H,5-6,8-9,12,14H2,1H3
InChIKeyCGKQLPQCUUZNKB-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.62
Rot. Bonds5

About methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate

methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate (PubChem CID 162655687) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate
PubChem CID162655687
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Namemethyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate
SMILESCOC(=O)CC1Cc2cc(Cl)ccc2-n2c(C3CCC(Oc4ccccn4)CC3)nnc21
InChIInChI=1S/C24H25ClN4O3/c1-31-22(30)14-17-12-16-13-18(25)7-10-20(16)29-23(27-28-24(17)29)15-5-8-19(9-6-15)32-21-4-2-3-11-26-21/h2-4,7,10-11,13,15,17,19H,5-6,8-9,12,14H2,1H3
InChIKeyCGKQLPQCUUZNKB-UHFFFAOYSA-N
XLogP4.62
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate (CID 162655687) is methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate is COC(=O)CC1Cc2cc(Cl)ccc2-n2c(C3CCC(Oc4ccccn4)CC3)nnc21.
What is the InChIKey of methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate?
The InChIKey is CGKQLPQCUUZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-31-22(30)14-17-12-16-13-18(25)7-10-20(16)29-23(27-28-24(17)29)15-5-8-19(9-6-15)32-21-4-2-3-11-26-21/h2-4,7,10-11,13,15,17,19H,5-6,8-9,12,14H2,1H3.
What are the key properties of methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate?
methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate has a molecular weight of 452.94 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-4-yl]acetate is sourced from PubChem (CID 162655687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).