3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine

C21H23N5O — CID 58303677

IUPAC3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine
SMILESCC(C)(CCN)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIInChI=1S/C21H23N5O/c1-21(2,11-12-22)14-27-17-7-5-6-15-9-10-16(23-19(15)17)20-25-24-18-8-3-4-13-26(18)20/h3-10,13H,11-12,14,22H2,1-2H3
InChIKeyQZYGPBINVRPXPJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.70
Rot. Bonds6

About 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine

3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine (PubChem CID 58303677) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine
PubChem CID58303677
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine
SMILESCC(C)(CCN)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIInChI=1S/C21H23N5O/c1-21(2,11-12-22)14-27-17-7-5-6-15-9-10-16(23-19(15)17)20-25-24-18-8-3-4-13-26(18)20/h3-10,13H,11-12,14,22H2,1-2H3
InChIKeyQZYGPBINVRPXPJ-UHFFFAOYSA-N
XLogP3.70
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine?
The IUPAC name of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine (CID 58303677) is 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine?
The canonical SMILES for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine is CC(C)(CCN)COc1cccc2ccc(-c3nnc4ccccn34)nc12.
What is the InChIKey of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine?
The InChIKey is QZYGPBINVRPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-21(2,11-12-22)14-27-17-7-5-6-15-9-10-16(23-19(15)17)20-25-24-18-8-3-4-13-26(18)20/h3-10,13H,11-12,14,22H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine?
3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine has a molecular weight of 361.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine is sourced from PubChem (CID 58303677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).