methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate

C28H28BrNO7 — CID 11387538

IUPACmethyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
SMILESCOC(=O)N1CCc2c(cc3c(c2OC)OCO3)C1Cc1cc(OCc2ccccc2)c(OC)cc1Br
InChIInChI=1S/C28H28BrNO7/c1-32-23-14-21(29)18(12-24(23)35-15-17-7-5-4-6-8-17)11-22-20-13-25-27(37-16-36-25)26(33-2)19(20)9-10-30(22)28(31)34-3/h4-8,12-14,22H,9-11,15-16H2,1-3H3
InChIKeyOGNSHMFMYPXGKZ-UHFFFAOYSA-N
MW570.44 g/mol
LogP5.68
Rot. Bonds7

About methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate

methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate (PubChem CID 11387538) has the molecular formula C28H28BrNO7 and a molecular weight of 570.44 g/mol. Its IUPAC name is methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
PubChem CID11387538
Molecular FormulaC28H28BrNO7
Molecular Weight570.44 g/mol
Exact Mass569.10
IUPAC Namemethyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
SMILESCOC(=O)N1CCc2c(cc3c(c2OC)OCO3)C1Cc1cc(OCc2ccccc2)c(OC)cc1Br
InChIInChI=1S/C28H28BrNO7/c1-32-23-14-21(29)18(12-24(23)35-15-17-7-5-4-6-8-17)11-22-20-13-25-27(37-16-36-25)26(33-2)19(20)9-10-30(22)28(31)34-3/h4-8,12-14,22H,9-11,15-16H2,1-3H3
InChIKeyOGNSHMFMYPXGKZ-UHFFFAOYSA-N
XLogP5.68
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102479776
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42603579
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone
CID 71506266
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl-cyclopentylazanium
CID 7454835
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
CID 8534250
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The IUPAC name of methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate (CID 11387538) is methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate is COC(=O)N1CCc2c(cc3c(c2OC)OCO3)C1Cc1cc(OCc2ccccc2)c(OC)cc1Br.
What is the InChIKey of methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
The InChIKey is OGNSHMFMYPXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO7/c1-32-23-14-21(29)18(12-24(23)35-15-17-7-5-4-6-8-17)11-22-20-13-25-27(37-16-36-25)26(33-2)19(20)9-10-30(22)28(31)34-3/h4-8,12-14,22H,9-11,15-16H2,1-3H3.
What are the key properties of methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate?
methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate has a molecular weight of 570.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 11387538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).