Name: Name:4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid
Brand: Angene
SKU: AG01A0NX
Rating: 90 (10 reviews)

4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid

CAS No.:

842955-83-3

Catalog Number:

AG01A0NX

Molecular Formula:

C15H19NO5

Molecular Weight:

293.3151

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Product Description

Catalog Number:

AG01A0NX

Chemical Name:

4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid

CAS Number:

842955-83-3

Molecular Formula:

C15H19NO5

Molecular Weight:

293.3151

MDL Number:

MFCD06009931

IUPAC Name:

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid

InChI:

InChI=1S/C15H19NO5/c1-20-12-7-10-5-6-16(14(17)3-4-15(18)19)9-11(10)8-13(12)21-2/h7-8H,3-6,9H2,1-2H3,(H,18,19)

InChI Key:

RVYJSJDCZIDPMY-UHFFFAOYSA-N

SMILES:

COc1cc2CN(CCc2cc1OC)C(=O)CCC(=O)O

Properties

Complexity:

386

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

293.126g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

293.319g/mol

Monoisotopic Mass:

293.126g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

76.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.6

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101