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

C17H20N2O4 — CID 2812036

IUPAC(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc(C)on1)CC2
InChIInChI=1S/C17H20N2O4/c1-10-7-14(18-23-10)17(20)19-6-5-12-8-15(21-3)16(22-4)9-13(12)11(19)2/h7-9,11H,5-6H2,1-4H3
InChIKeyYFWJSBRLEGMTPQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.76
Rot. Bonds3

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

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 2812036) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID2812036
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc(C)on1)CC2
InChIInChI=1S/C17H20N2O4/c1-10-7-14(18-23-10)17(20)19-6-5-12-8-15(21-3)16(22-4)9-13(12)11(19)2/h7-9,11H,5-6H2,1-4H3
InChIKeyYFWJSBRLEGMTPQ-UHFFFAOYSA-N
XLogP2.76
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (CID 2812036) is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1cc(C)on1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is YFWJSBRLEGMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-7-14(18-23-10)17(20)19-6-5-12-8-15(21-3)16(22-4)9-13(12)11(19)2/h7-9,11H,5-6H2,1-4H3.
What are the key properties of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 2812036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).