1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one

C21H24N4O3 — CID 71826271

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCc1nnc3ccccn13)CC2
InChIInChI=1S/C21H24N4O3/c1-27-17-12-15-9-11-24(14-16(15)13-18(17)28-2)21(26)8-5-7-20-23-22-19-6-3-4-10-25(19)20/h3-4,6,10,12-13H,5,7-9,11,14H2,1-2H3
InChIKeyCQOJVQOQMMAKGL-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.65
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one (PubChem CID 71826271) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
PubChem CID71826271
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCc1nnc3ccccn13)CC2
InChIInChI=1S/C21H24N4O3/c1-27-17-12-15-9-11-24(14-16(15)13-18(17)28-2)21(26)8-5-7-20-23-22-19-6-3-4-10-25(19)20/h3-4,6,10,12-13H,5,7-9,11,14H2,1-2H3
InChIKeyCQOJVQOQMMAKGL-UHFFFAOYSA-N
XLogP2.65
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
CID 10435447
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 18152603
3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 71691969
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one (CID 71826271) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCCc1nnc3ccccn13)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
The InChIKey is CQOJVQOQMMAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-17-12-15-9-11-24(14-16(15)13-18(17)28-2)21(26)8-5-7-20-23-22-19-6-3-4-10-25(19)20/h3-4,6,10,12-13H,5,7-9,11,14H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one has a molecular weight of 380.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 71826271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).