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

C20H20BrNO5 — CID 46842698

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(c(Br)c3c1C(Cc1ccc4c(c1)OCO4)N(C)CC3)OCO2
InChIInChI=1S/C20H20BrNO5/c1-22-6-5-12-16(18(23-2)20-19(17(12)21)26-10-27-20)13(22)7-11-3-4-14-15(8-11)25-9-24-14/h3-4,8,13H,5-7,9-10H2,1-2H3
InChIKeyLKDNDGJHPYENKA-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.69
Rot. Bonds3

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

5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 46842698) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID46842698
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(c(Br)c3c1C(Cc1ccc4c(c1)OCO4)N(C)CC3)OCO2
InChIInChI=1S/C20H20BrNO5/c1-22-6-5-12-16(18(23-2)20-19(17(12)21)26-10-27-20)13(22)7-11-3-4-14-15(8-11)25-9-24-14/h3-4,8,13H,5-7,9-10H2,1-2H3
InChIKeyLKDNDGJHPYENKA-UHFFFAOYSA-N
XLogP3.69
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428739
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
CID 143955593
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428493
(1S)-1-(1,3-benzodioxol-5-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 7078658
9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide
CID 172641008
[2,3-dimethoxy-6-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenyl]methanol
CID 4235574
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
[(1S)-1-[(5R)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-methoxy-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 118728105

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 46842698) is 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(c(Br)c3c1C(Cc1ccc4c(c1)OCO4)N(C)CC3)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is LKDNDGJHPYENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-22-6-5-12-16(18(23-2)20-19(17(12)21)26-10-27-20)13(22)7-11-3-4-14-15(8-11)25-9-24-14/h3-4,8,13H,5-7,9-10H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 434.29 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 46842698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).