2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C18H22N6O2 — CID 18584562

IUPAC2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCn1nnc2c(N3CCc4cc(OC)c(OC)cc4C3C)ncnc21
InChIInChI=1S/C18H22N6O2/c1-5-24-18-16(21-22-24)17(19-10-20-18)23-7-6-12-8-14(25-3)15(26-4)9-13(12)11(23)2/h8-11H,5-7H2,1-4H3
InChIKeyZAEYFAQIKWPNTN-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.38
Rot. Bonds4

About 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 18584562) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID18584562
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCn1nnc2c(N3CCc4cc(OC)c(OC)cc4C3C)ncnc21
InChIInChI=1S/C18H22N6O2/c1-5-24-18-16(21-22-24)17(19-10-20-18)23-7-6-12-8-14(25-3)15(26-4)9-13(12)11(23)2/h8-11H,5-7H2,1-4H3
InChIKeyZAEYFAQIKWPNTN-UHFFFAOYSA-N
XLogP2.38
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 3845070
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
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
3,4-dihydro-2H-quinolin-1-yl-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557715
(1R)-6,7-dimethoxy-2-[6-(methoxymethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 95727314
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 18584562) is 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is CCn1nnc2c(N3CCc4cc(OC)c(OC)cc4C3C)ncnc21.
What is the InChIKey of 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZAEYFAQIKWPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-5-24-18-16(21-22-24)17(19-10-20-18)23-7-6-12-8-14(25-3)15(26-4)9-13(12)11(23)2/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 354.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18584562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).