1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol

C35H39FN2O4 — CID 22960502

IUPAC1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1ccc(CCN(C)CCOc2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C35H39FN2O4/c1-37(18-16-26-6-15-34(40-2)35(23-26)41-3)20-21-42-31-12-4-25(5-13-31)22-33-32-14-11-30(39)24-27(32)17-19-38(33)29-9-7-28(36)8-10-29/h4-15,23-24,33,39H,16-22H2,1-3H3
InChIKeyOUIJQVABCPSZKA-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.45
Rot. Bonds12

About 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol

1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 22960502) has the molecular formula C35H39FN2O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID22960502
Molecular FormulaC35H39FN2O4
Molecular Weight570.71 g/mol
Exact Mass570.29
IUPAC Name1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1ccc(CCN(C)CCOc2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C35H39FN2O4/c1-37(18-16-26-6-15-34(40-2)35(23-26)41-3)20-21-42-31-12-4-25(5-13-31)22-33-32-14-11-30(39)24-27(32)17-19-38(33)29-9-7-28(36)8-10-29/h4-15,23-24,33,39H,16-22H2,1-3H3
InChIKeyOUIJQVABCPSZKA-UHFFFAOYSA-N
XLogP6.45
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960519
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
1-[[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070098
2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440905
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
CID 58978015
2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
CID 69314421
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
CID 69317000
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 161051356
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 22960502) is 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is COc1ccc(CCN(C)CCOc2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is OUIJQVABCPSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O4/c1-37(18-16-26-6-15-34(40-2)35(23-26)41-3)20-21-42-31-12-4-25(5-13-31)22-33-32-14-11-30(39)24-27(32)17-19-38(33)29-9-7-28(36)8-10-29/h4-15,23-24,33,39H,16-22H2,1-3H3.
What are the key properties of 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 570.71 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 22960502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).