3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one

C26H32N2O9 — CID 20560980

IUPAC3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
SMILESCCOc1c(OCC)c2c(c([N+](=O)[O-])c1OCC)C(=O)OC2C1c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C26H32N2O9/c1-7-34-23-19-18(21(28(30)31)24(35-8-2)25(23)36-9-3)26(29)37-22(19)20-15-13-17(33-6)16(32-5)12-14(15)10-11-27(20)4/h12-13,20,22H,7-11H2,1-6H3
InChIKeyNJTHVQVGXRISGZ-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.25
Rot. Bonds10

About 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one

3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one (PubChem CID 20560980) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
PubChem CID20560980
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
SMILESCCOc1c(OCC)c2c(c([N+](=O)[O-])c1OCC)C(=O)OC2C1c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C26H32N2O9/c1-7-34-23-19-18(21(28(30)31)24(35-8-2)25(23)36-9-3)26(29)37-22(19)20-15-13-17(33-6)16(32-5)12-14(15)10-11-27(20)4/h12-13,20,22H,7-11H2,1-6H3
InChIKeyNJTHVQVGXRISGZ-UHFFFAOYSA-N
XLogP4.25
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one
CID 12800935
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 73047913
7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;1-cyclohexyl-N-methylpropan-2-amine;hydrochloride
CID 70361955
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11995266
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
(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
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 101438362

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one?
The IUPAC name of 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one (CID 20560980) is 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one is CCOc1c(OCC)c2c(c([N+](=O)[O-])c1OCC)C(=O)OC2C1c2cc(OC)c(OC)cc2CCN1C.
What is the InChIKey of 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one?
The InChIKey is NJTHVQVGXRISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-7-34-23-19-18(21(28(30)31)24(35-8-2)25(23)36-9-3)26(29)37-22(19)20-15-13-17(33-6)16(32-5)12-14(15)10-11-27(20)4/h12-13,20,22H,7-11H2,1-6H3.
What are the key properties of 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one?
3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one has a molecular weight of 516.55 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one is sourced from PubChem (CID 20560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).