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

C21H26BrNO5 — CID 11070427

IUPAC(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(C)CC2
InChIInChI=1S/C21H26BrNO5/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)19(23)20(24)13-6-7-15(25-2)21(28-5)18(13)22/h6-7,10-11,19-20,24H,8-9H2,1-5H3/t19-,20+/m1/s1
InChIKeyZSBCCIIGWHOIHC-UXHICEINSA-N
MW452.35 g/mol
LogP3.75
Rot. Bonds6

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

(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (PubChem CID 11070427) has the molecular formula C21H26BrNO5 and a molecular weight of 452.35 g/mol. Its IUPAC name is (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
PubChem CID11070427
Molecular FormulaC21H26BrNO5
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(C)CC2
InChIInChI=1S/C21H26BrNO5/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)19(23)20(24)13-6-7-15(25-2)21(28-5)18(13)22/h6-7,10-11,19-20,24H,8-9H2,1-5H3/t19-,20+/m1/s1
InChIKeyZSBCCIIGWHOIHC-UXHICEINSA-N
XLogP3.75
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(S)-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(2-bromo-3,4-dimethoxyphenyl)methanol
CID 10984241
(S)-(4-bromo-1,3-benzodioxol-5-yl)-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methanol
CID 10835893
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
CID 609741
6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
CID 6453268
6,7-dimethoxy-2-methyl-1-(1-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 23621618
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
CID 14798080
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995526
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The IUPAC name of (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (CID 11070427) is (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.
What is the SMILES notation for (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The canonical SMILES for (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is COc1cc2c(cc1OC)[C@H]([C@@H](O)c1ccc(OC)c(OC)c1Br)N(C)CC2.
What is the InChIKey of (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The InChIKey is ZSBCCIIGWHOIHC-UXHICEINSA-N. The full InChI is InChI=1S/C21H26BrNO5/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)19(23)20(24)13-6-7-15(25-2)21(28-5)18(13)22/h6-7,10-11,19-20,24H,8-9H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol has a molecular weight of 452.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is sourced from PubChem (CID 11070427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).