(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol

C27H30BrNO5 — CID 10984241

IUPAC(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(Cc1ccccc1)CC2
InChIInChI=1S/C27H30BrNO5/c1-31-21-11-10-19(24(28)27(21)34-4)26(30)25-20-15-23(33-3)22(32-2)14-18(20)12-13-29(25)16-17-8-6-5-7-9-17/h5-11,14-15,25-26,30H,12-13,16H2,1-4H3/t25-,26+/m1/s1
InChIKeyZNUQXHZVEMYUMN-FTJBHMTQSA-N
MW528.44 g/mol
LogP5.32
Rot. Bonds8

About (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol

(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol (PubChem CID 10984241) has the molecular formula C27H30BrNO5 and a molecular weight of 528.44 g/mol. Its IUPAC name is (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol.

Molecular Properties

Compound Name(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol
PubChem CID10984241
Molecular FormulaC27H30BrNO5
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Name(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(Cc1ccccc1)CC2
InChIInChI=1S/C27H30BrNO5/c1-31-21-11-10-19(24(28)27(21)34-4)26(30)25-20-15-23(33-3)22(32-2)14-18(20)12-13-29(25)16-17-8-6-5-7-9-17/h5-11,14-15,25-26,30H,12-13,16H2,1-4H3/t25-,26+/m1/s1
InChIKeyZNUQXHZVEMYUMN-FTJBHMTQSA-N
XLogP5.32
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 11070427
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026

Frequently Asked Questions

What is the IUPAC name of (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol?
The IUPAC name of (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol (CID 10984241) is (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol.
What is the SMILES notation for (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol?
The canonical SMILES for (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol is COc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(Cc1ccccc1)CC2.
What is the InChIKey of (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol?
The InChIKey is ZNUQXHZVEMYUMN-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H30BrNO5/c1-31-21-11-10-19(24(28)27(21)34-4)26(30)25-20-15-23(33-3)22(32-2)14-18(20)12-13-29(25)16-17-8-6-5-7-9-17/h5-11,14-15,25-26,30H,12-13,16H2,1-4H3/t25-,26+/m1/s1.
What are the key properties of (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol?
(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol has a molecular weight of 528.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol is sourced from PubChem (CID 10984241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).