(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Tetrahydroisoquinolines

Organic compounds

Organoheterocyclic compounds

Tetrahydroisoquinolines

Calculated Property

kind Value Source
logP 1.02 ALOGPS
logS -2.8 ALOGPS
Water Solubility 6.02e-01 g/l ALOGPS
logP 1.05 ChemAxon
IUPAC Name (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide ChemAxon
Traditional IUPAC Name (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide ChemAxon
Molecular Weight 408.426 ChemAxon
Monoisotopic Weight 408.099121694 ChemAxon
SMILES [H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO ChemAxon
Molecular Formula C18H20N2O7S ChemAxon
InChI InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1 ChemAxon
InChIKey InChIKey=AYFCYVLVRYQGME-QGZVFWFLSA-N ChemAxon
Polar Surface Area (PSA) 125.4 ChemAxon
Refractivity 100.26 ChemAxon
Polarizability 40.33 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 8.64 ChemAxon
pKa (strongest basic) -4.6 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Matrilysin : in Human