[(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

C24H25BrN2O8 — CID 118728105

IUPAC[(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
SMILESCCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C24H25BrN2O8/c1-5-26-24(29)35-19-13(30-3)7-6-12-15(19)23(28)34-18(12)17-14-11(8-9-27(17)2)16(25)21-22(20(14)31-4)33-10-32-21/h6-7,17-18H,5,8-10H2,1-4H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyIJVMNXMSOYVXLP-MSOLQXFVSA-N
MW549.37 g/mol
LogP3.74
Rot. Bonds5

About [(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

[(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 (PubChem CID 118728105) has the molecular formula C24H25BrN2O8 and a molecular weight of 549.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118728105
Molecular FormulaC24H25BrN2O8
Molecular Weight549.37 g/mol
Exact Mass548.08
IUPAC Name[(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
SMILESCCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C24H25BrN2O8/c1-5-26-24(29)35-19-13(30-3)7-6-12-15(19)23(28)34-18(12)17-14-11(8-9-27(17)2)16(25)21-22(20(14)31-4)33-10-32-21/h6-7,17-18H,5,8-10H2,1-4H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyIJVMNXMSOYVXLP-MSOLQXFVSA-N
XLogP3.74
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 71491541
(3S)-3-[(5R)-9-(bromomethyl)-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
CID 143579214
3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-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
CID 91540795
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
CID 71491496
(3S)-3-[(5R)-9-(4-fluorophenyl)-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
CID 58501797
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride
CID 143579200
6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 76806116
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 155302563
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-(1H-pyrazol-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 143579240
(3S)-3-[(5R)-9-azido-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
CID 86659030
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 58501858

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of [(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?
The InChIKey is IJVMNXMSOYVXLP-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H25BrN2O8/c1-5-26-24(29)35-19-13(30-3)7-6-12-15(19)23(28)34-18(12)17-14-11(8-9-27(17)2)16(25)21-22(20(14)31-4)33-10-32-21/h6-7,17-18H,5,8-10H2,1-4H3,(H,26,29)/t17-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118728105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).