1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol

C18H21NO4 — CID 12737280

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
SMILESCOc1ccc(CC2NCCc3c(O)cc(O)cc32)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-17-4-3-11(8-18(17)23-2)7-15-14-9-12(20)10-16(21)13(14)5-6-19-15/h3-4,8-10,15,19-21H,5-7H2,1-2H3
InChIKeyWEVYHPSMNIDUDZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.54
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol

1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol (PubChem CID 12737280) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
PubChem CID12737280
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
SMILESCOc1ccc(CC2NCCc3c(O)cc(O)cc32)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-17-4-3-11(8-18(17)23-2)7-15-14-9-12(20)10-16(21)13(14)5-6-19-15/h3-4,8-10,15,19-21H,5-7H2,1-2H3
InChIKeyWEVYHPSMNIDUDZ-UHFFFAOYSA-N
XLogP2.54
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
CID 83841846
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
CID 53348424
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 67840831
1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 171352699
8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 18702244
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 67843802

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol (CID 12737280) is 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol is COc1ccc(CC2NCCc3c(O)cc(O)cc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol?
The InChIKey is WEVYHPSMNIDUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-18(17)23-2)7-15-14-9-12(20)10-16(21)13(14)5-6-19-15/h3-4,8-10,15,19-21H,5-7H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol?
1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol has a molecular weight of 315.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol is sourced from PubChem (CID 12737280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).