6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione

C15H18N4O4 — CID 3845070

IUPAC6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cc2c(cc1OC)C(C)N(c1n[nH]c(=O)[nH]c1=O)CC2
InChIInChI=1S/C15H18N4O4/c1-8-10-7-12(23-3)11(22-2)6-9(10)4-5-19(8)13-14(20)16-15(21)18-17-13/h6-8H,4-5H2,1-3H3,(H2,16,18,20,21)
InChIKeySTNPEBUWXMEQNB-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.60
Rot. Bonds3

About 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione

6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 3845070) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
PubChem CID3845070
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cc2c(cc1OC)C(C)N(c1n[nH]c(=O)[nH]c1=O)CC2
InChIInChI=1S/C15H18N4O4/c1-8-10-7-12(23-3)11(22-2)6-9(10)4-5-19(8)13-14(20)16-15(21)18-17-13/h6-8H,4-5H2,1-3H3,(H2,16,18,20,21)
InChIKeySTNPEBUWXMEQNB-UHFFFAOYSA-N
XLogP0.60
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 18584562
(1R,12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7078071
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
(1R)-6,7-dimethoxy-2-[6-(methoxymethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 95727314
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione (CID 3845070) is 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione is COc1cc2c(cc1OC)C(C)N(c1n[nH]c(=O)[nH]c1=O)CC2.
What is the InChIKey of 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is STNPEBUWXMEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-8-10-7-12(23-3)11(22-2)6-9(10)4-5-19(8)13-14(20)16-15(21)18-17-13/h6-8H,4-5H2,1-3H3,(H2,16,18,20,21).
What are the key properties of 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 318.33 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 3845070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).