1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C40H38N2O4 — CID 159908393

IUPAC1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(Cc1ccc3ccccc3c1)NCC2.Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2
InChIInChI=1S/2C20H19NO2/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;22-19-11-16-7-8-21-18(17(16)12-20(19)23)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-7,11-12,18,21-23H,8-10H2;1-6,9,11-12,18,21-23H,7-8,10H2
InChIKeyNWWDBILTEQFPRT-UHFFFAOYSA-N
MW610.75 g/mol
LogP7.36
Rot. Bonds4

About 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 159908393) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID159908393
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(Cc1ccc3ccccc3c1)NCC2.Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2
InChIInChI=1S/2C20H19NO2/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;22-19-11-16-7-8-21-18(17(16)12-20(19)23)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-7,11-12,18,21-23H,8-10H2;1-6,9,11-12,18,21-23H,7-8,10H2
InChIKeyNWWDBILTEQFPRT-UHFFFAOYSA-N
XLogP7.36
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol with MolForge

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Related Compounds

methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625
(7S)-7-(naphthalen-2-ylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 129391723
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 159908393) is 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(Cc1ccc3ccccc3c1)NCC2.Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is NWWDBILTEQFPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19NO2/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;22-19-11-16-7-8-21-18(17(16)12-20(19)23)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-7,11-12,18,21-23H,8-10H2;1-6,9,11-12,18,21-23H,7-8,10H2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 610.75 g/mol, XLogP of 7.36, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 159908393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).