(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H26BrNO3 — CID 71746590

IUPAC(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(C)c(C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H26BrNO3/c1-17-13-19-11-12-28(26(29)20-5-4-6-21(27)15-20)25(24(19)14-18(17)2)16-31-23-9-7-22(30-3)8-10-23/h4-10,13-15,25H,11-12,16H2,1-3H3
InChIKeyIGNFDEOIMMUJKV-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.89
Rot. Bonds5

About (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71746590) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID71746590
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(C)c(C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H26BrNO3/c1-17-13-19-11-12-28(26(29)20-5-4-6-21(27)15-20)25(24(19)14-18(17)2)16-31-23-9-7-22(30-3)8-10-23/h4-10,13-15,25H,11-12,16H2,1-3H3
InChIKeyIGNFDEOIMMUJKV-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromophenyl)(6,7-dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 4346906
(3-bromophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46866462
[3-[[4-(1,1-Dimethylethoxy)phenoxy]methyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-naphthalenylmethanone
CID 60168097
[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685792
[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685794
naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687909
naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687919
naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70692109
[3-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70694153
[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70696280
(S)-(3-((4-(tert-Butoxy)phenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone
CID 91820666
naphthalen-1-yl-[3-[(4-propoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 60168098

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71746590) is (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3cc(C)c(C)cc3CCN2C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is IGNFDEOIMMUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-17-13-19-11-12-28(26(29)20-5-4-6-21(27)15-20)25(24(19)14-18(17)2)16-31-23-9-7-22(30-3)8-10-23/h4-10,13-15,25H,11-12,16H2,1-3H3.
What are the key properties of (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 480.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71746590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).