3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol

C21H23N5O2 — CID 58303787

IUPAC3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIInChI=1S/C21H23N5O2/c1-21(2,12-27)13-28-17-5-3-4-15-6-7-16(23-19(15)17)20-25-24-18-10-14(11-22)8-9-26(18)20/h3-10,27H,11-13,22H2,1-2H3
InChIKeyHQKQOEMBHUHWCM-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.80
Rot. Bonds6

About 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol

3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol (PubChem CID 58303787) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol
PubChem CID58303787
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIInChI=1S/C21H23N5O2/c1-21(2,12-27)13-28-17-5-3-4-15-6-7-16(23-19(15)17)20-25-24-18-10-14(11-22)8-9-26(18)20/h3-10,27H,11-13,22H2,1-2H3
InChIKeyHQKQOEMBHUHWCM-UHFFFAOYSA-N
XLogP2.80
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol (CID 58303787) is 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol is CC(C)(CO)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12.
What is the InChIKey of 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol?
The InChIKey is HQKQOEMBHUHWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21(2,12-27)13-28-17-5-3-4-15-6-7-16(23-19(15)17)20-25-24-18-10-14(11-22)8-9-26(18)20/h3-10,27H,11-13,22H2,1-2H3.
What are the key properties of 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol?
3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol has a molecular weight of 377.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxy-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 58303787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).