(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one

C43H44N2O9 — CID 159399698

IUPAC(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one
SMILESCc1c(O)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C.Cc1ccc2c(c1C)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C
InChIInChI=1S/C22H23NO4.C21H21NO5/c1-11-5-6-15-18(12(11)2)22(24)27-21(15)19-17-13(3)20-16(25-10-26-20)9-14(17)7-8-23(19)4;1-10-14(23)5-4-13-17(10)21(24)27-20(13)18-16-11(2)19-15(25-9-26-19)8-12(16)6-7-22(18)3/h5-6,9,19,21H,7-8,10H2,1-4H3;4-5,8,18,20,23H,6-7,9H2,1-3H3/t19-,21+;18-,20+/m11/s1
InChIKeyLNEJFGAJRNBXMU-WYJBJRBTSA-N
MW732.83 g/mol
LogP6.96
Rot. Bonds2

About (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one

(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one (PubChem CID 159399698) has the molecular formula C43H44N2O9 and a molecular weight of 732.83 g/mol. Its IUPAC name is (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one
PubChem CID159399698
Molecular FormulaC43H44N2O9
Molecular Weight732.83 g/mol
Exact Mass732.30
IUPAC Name(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one
SMILESCc1c(O)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C.Cc1ccc2c(c1C)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C
InChIInChI=1S/C22H23NO4.C21H21NO5/c1-11-5-6-15-18(12(11)2)22(24)27-21(15)19-17-13(3)20-16(25-10-26-20)9-14(17)7-8-23(19)4;1-10-14(23)5-4-13-17(10)21(24)27-20(13)18-16-11(2)19-15(25-9-26-19)8-12(16)6-7-22(18)3/h5-6,9,19,21H,7-8,10H2,1-4H3;4-5,8,18,20,23H,6-7,9H2,1-3H3/t19-,21+;18-,20+/m11/s1
InChIKeyLNEJFGAJRNBXMU-WYJBJRBTSA-N
XLogP6.96
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one (CID 159399698) is (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one is Cc1c(O)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C.Cc1ccc2c(c1C)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2C)OCO3)CCN1C.
What is the InChIKey of (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one?
The InChIKey is LNEJFGAJRNBXMU-WYJBJRBTSA-N. The full InChI is InChI=1S/C22H23NO4.C21H21NO5/c1-11-5-6-15-18(12(11)2)22(24)27-21(15)19-17-13(3)20-16(25-10-26-20)9-14(17)7-8-23(19)4;1-10-14(23)5-4-13-17(10)21(24)27-20(13)18-16-11(2)19-15(25-9-26-19)8-12(16)6-7-22(18)3/h5-6,9,19,21H,7-8,10H2,1-4H3;4-5,8,18,20,23H,6-7,9H2,1-3H3/t19-,21+;18-,20+/m11/s1.
What are the key properties of (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one?
(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one has a molecular weight of 732.83 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethyl-3H-2-benzofuran-1-one;(3S)-3-[(5R)-4,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6-hydroxy-7-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 159399698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).