(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone

C19H21N7O2 — CID 90557430

IUPAC(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CN(c3ncnc4c3nnn4C)C1)C2
InChIInChI=1S/C19H21N7O2/c1-24-17-16(22-23-24)18(21-11-20-17)26-9-14(10-26)19(27)25-6-5-12-7-15(28-2)4-3-13(12)8-25/h3-4,7,11,14H,5-6,8-10H2,1-2H3
InChIKeyDGMQLBYWFPLBOE-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.79
Rot. Bonds3

About (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone

(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone (PubChem CID 90557430) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
PubChem CID90557430
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CN(c3ncnc4c3nnn4C)C1)C2
InChIInChI=1S/C19H21N7O2/c1-24-17-16(22-23-24)18(21-11-20-17)26-9-14(10-26)19(27)25-6-5-12-7-15(28-2)4-3-13(12)8-25/h3-4,7,11,14H,5-6,8-10H2,1-2H3
InChIKeyDGMQLBYWFPLBOE-UHFFFAOYSA-N
XLogP0.79
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The IUPAC name of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone (CID 90557430) is (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone.
What is the SMILES notation for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The canonical SMILES for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone is COc1ccc2c(c1)CCN(C(=O)C1CN(c3ncnc4c3nnn4C)C1)C2.
What is the InChIKey of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
The InChIKey is DGMQLBYWFPLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-24-17-16(22-23-24)18(21-11-20-17)26-9-14(10-26)19(27)25-6-5-12-7-15(28-2)4-3-13(12)8-25/h3-4,7,11,14H,5-6,8-10H2,1-2H3.
What are the key properties of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone?
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 90557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).