7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

C21H26N4O — CID 123393690

IUPAC7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCCOC(C)(C)C1C=C(c2ccc3c(c2)CCc2nnc(C)n2-3)C=NC1
InChIInChI=1S/C21H26N4O/c1-5-26-21(3,4)18-11-17(12-22-13-18)15-6-8-19-16(10-15)7-9-20-24-23-14(2)25(19)20/h6,8,10-12,18H,5,7,9,13H2,1-4H3
InChIKeyMACLSMZHKMJCIK-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.57
Rot. Bonds4

About 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 123393690) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID123393690
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCCOC(C)(C)C1C=C(c2ccc3c(c2)CCc2nnc(C)n2-3)C=NC1
InChIInChI=1S/C21H26N4O/c1-5-26-21(3,4)18-11-17(12-22-13-18)15-6-8-19-16(10-15)7-9-20-24-23-14(2)25(19)20/h6,8,10-12,18H,5,7,9,13H2,1-4H3
InChIKeyMACLSMZHKMJCIK-UHFFFAOYSA-N
XLogP3.57
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (CID 123393690) is 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is CCOC(C)(C)C1C=C(c2ccc3c(c2)CCc2nnc(C)n2-3)C=NC1.
What is the InChIKey of 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is MACLSMZHKMJCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-26-21(3,4)18-11-17(12-22-13-18)15-6-8-19-16(10-15)7-9-20-24-23-14(2)25(19)20/h6,8,10-12,18H,5,7,9,13H2,1-4H3.
What are the key properties of 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 350.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 123393690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).