4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol

C31H33NO3 — CID 101086411

IUPAC4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol
SMILESCOc1cc(-c2ccc(O)c3c(OC)cc(C)cc23)cc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2
InChIInChI=1S/C31H33NO3/c1-19-13-26-25(11-12-27(33)31(26)28(14-19)34-4)23-16-24-15-20(2)32(18-22-9-7-6-8-10-22)21(3)30(24)29(17-23)35-5/h6-14,16-17,20-21,33H,15,18H2,1-5H3/t20-,21-/m1/s1
InChIKeyYAKVUXSKSBBMHM-NHCUHLMSSA-N
MW467.61 g/mol
LogP7.05
Rot. Bonds5

About 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol

4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol (PubChem CID 101086411) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol.

Molecular Properties

Compound Name4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol
PubChem CID101086411
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol
SMILESCOc1cc(-c2ccc(O)c3c(OC)cc(C)cc23)cc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2
InChIInChI=1S/C31H33NO3/c1-19-13-26-25(11-12-27(33)31(26)28(14-19)34-4)23-16-24-15-20(2)32(18-22-9-7-6-8-10-22)21(3)30(24)29(17-23)35-5/h6-14,16-17,20-21,33H,15,18H2,1-5H3/t20-,21-/m1/s1
InChIKeyYAKVUXSKSBBMHM-NHCUHLMSSA-N
XLogP7.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol with MolForge

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Related Compounds

2-benzyl-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 3725456
7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 21362776
(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 11071310
7-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol
CID 4534320
(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 15377959
5-methoxy-7-methylnaphthalene-1,4-diol
CID 10608250
2-benzyl-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 70688134
(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 162904112
(1R,3R)-7-[1-hydroxy-4-[4-hydroxy-3-[(1R,3R)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-5-methoxy-7-methylnaphthalen-1-yl]-8-methoxy-6-methylnaphthalen-2-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 10771184
(1R,3R)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 10045147
5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
CID 5016519
(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 10384109

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The IUPAC name of 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol (CID 101086411) is 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol.
What is the SMILES notation for 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The canonical SMILES for 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol is COc1cc(-c2ccc(O)c3c(OC)cc(C)cc23)cc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2.
What is the InChIKey of 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The InChIKey is YAKVUXSKSBBMHM-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H33NO3/c1-19-13-26-25(11-12-27(33)31(26)28(14-19)34-4)23-16-24-15-20(2)32(18-22-9-7-6-8-10-22)21(3)30(24)29(17-23)35-5/h6-14,16-17,20-21,33H,15,18H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol?
4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol has a molecular weight of 467.61 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol is sourced from PubChem (CID 101086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).