6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

C25H24N2O6 — CID 44596048

IUPAC6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
SMILESCOc1c2c(cc3c1C(C1OC(=O)c4cc(NCc5ccco5)ccc41)N(C)CC3)OCO2
InChIInChI=1S/C25H24N2O6/c1-27-8-7-14-10-19-23(32-13-31-19)24(29-2)20(14)21(27)22-17-6-5-15(11-18(17)25(28)33-22)26-12-16-4-3-9-30-16/h3-6,9-11,21-22,26H,7-8,12-13H2,1-2H3
InChIKeyQHFCXZVWKXRNCS-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.07
Rot. Bonds5

About 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (PubChem CID 44596048) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
PubChem CID44596048
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
SMILESCOc1c2c(cc3c1C(C1OC(=O)c4cc(NCc5ccco5)ccc41)N(C)CC3)OCO2
InChIInChI=1S/C25H24N2O6/c1-27-8-7-14-10-19-23(32-13-31-19)24(29-2)20(14)21(27)22-17-6-5-15(11-18(17)25(28)33-22)26-12-16-4-3-9-30-16/h3-6,9-11,21-22,26H,7-8,12-13H2,1-2H3
InChIKeyQHFCXZVWKXRNCS-UHFFFAOYSA-N
XLogP4.07
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one with MolForge

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Related Compounds

N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide
CID 44595768
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224
(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 11466969
[(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
7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 91617359
[(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
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide
CID 46870640
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
CID 12019781

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (CID 44596048) is 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is COc1c2c(cc3c1C(C1OC(=O)c4cc(NCc5ccco5)ccc41)N(C)CC3)OCO2.
What is the InChIKey of 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?
The InChIKey is QHFCXZVWKXRNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-27-8-7-14-10-19-23(32-13-31-19)24(29-2)20(14)21(27)22-17-6-5-15(11-18(17)25(28)33-22)26-12-16-4-3-9-30-16/h3-6,9-11,21-22,26H,7-8,12-13H2,1-2H3.
What are the key properties of 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one?
6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one has a molecular weight of 448.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 44596048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).