2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid

C28H29NO6 — CID 58689879

IUPAC2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid
SMILESCOc1ccc(CC2c3cc4c(cc3CCN2C(C(=O)O)c2ccccc2)OCCO4)cc1OC
InChIInChI=1S/C28H29NO6/c1-32-23-9-8-18(15-24(23)33-2)14-22-21-17-26-25(34-12-13-35-26)16-20(21)10-11-29(22)27(28(30)31)19-6-4-3-5-7-19/h3-9,15-17,22,27H,10-14H2,1-2H3,(H,30,31)
InChIKeyCZTVAJRSBRTIBJ-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.44
Rot. Bonds7

About 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid

2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid (PubChem CID 58689879) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid
PubChem CID58689879
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid
SMILESCOc1ccc(CC2c3cc4c(cc3CCN2C(C(=O)O)c2ccccc2)OCCO4)cc1OC
InChIInChI=1S/C28H29NO6/c1-32-23-9-8-18(15-24(23)33-2)14-22-21-17-26-25(34-12-13-35-26)16-20(21)10-11-29(22)27(28(30)31)19-6-4-3-5-7-19/h3-9,15-17,22,27H,10-14H2,1-2H3,(H,30,31)
InChIKeyCZTVAJRSBRTIBJ-UHFFFAOYSA-N
XLogP4.44
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid 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

2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 58689836
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide
CID 10302516
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11420825
methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
CID 67538077
2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 59389629
1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
CID 22643342
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11201629
2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68882249
(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid?
The IUPAC name of 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid (CID 58689879) is 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid is COc1ccc(CC2c3cc4c(cc3CCN2C(C(=O)O)c2ccccc2)OCCO4)cc1OC.
What is the InChIKey of 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid?
The InChIKey is CZTVAJRSBRTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-32-23-9-8-18(15-24(23)33-2)14-22-21-17-26-25(34-12-13-35-26)16-20(21)10-11-29(22)27(28(30)31)19-6-4-3-5-7-19/h3-9,15-17,22,27H,10-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid?
2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid has a molecular weight of 475.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]-2-phenylacetic acid is sourced from PubChem (CID 58689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).