7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C25H26N2O6 — CID 3227390

IUPAC7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H26N2O6/c1-13(2)25(29)27-6-5-14-8-19(30-3)20(31-4)10-16(14)23(27)17-7-15-9-21-22(33-12-32-21)11-18(15)26-24(17)28/h7-11,13,23H,5-6,12H2,1-4H3,(H,26,28)
InChIKeyMTPFBIAXJXXNRS-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.40
Rot. Bonds4

About 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3227390) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3227390
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H26N2O6/c1-13(2)25(29)27-6-5-14-8-19(30-3)20(31-4)10-16(14)23(27)17-7-15-9-21-22(33-12-32-21)11-18(15)26-24(17)28/h7-11,13,23H,5-6,12H2,1-4H3,(H,26,28)
InChIKeyMTPFBIAXJXXNRS-UHFFFAOYSA-N
XLogP3.40
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3227390) is 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2.
What is the InChIKey of 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is MTPFBIAXJXXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-13(2)25(29)27-6-5-14-8-19(30-3)20(31-4)10-16(14)23(27)17-7-15-9-21-22(33-12-32-21)11-18(15)26-24(17)28/h7-11,13,23H,5-6,12H2,1-4H3,(H,26,28).
What are the key properties of 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 450.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3227390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).