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

C22H22N2O7S — CID 3227396

IUPAC7-(6,7-dimethoxy-2-methylsulfonyl-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(S(C)(=O)=O)CC2
InChIInChI=1S/C22H22N2O7S/c1-28-17-7-12-4-5-24(32(3,26)27)21(14(12)9-18(17)29-2)15-6-13-8-19-20(31-11-30-19)10-16(13)23-22(15)25/h6-10,21H,4-5,11H2,1-3H3,(H,23,25)
InChIKeySPRWFLVKVIYOCY-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.18
Rot. Bonds4

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

7-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3227396) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is 7-(6,7-dimethoxy-2-methylsulfonyl-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3227396
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name7-(6,7-dimethoxy-2-methylsulfonyl-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(S(C)(=O)=O)CC2
InChIInChI=1S/C22H22N2O7S/c1-28-17-7-12-4-5-24(32(3,26)27)21(14(12)9-18(17)29-2)15-6-13-8-19-20(31-11-30-19)10-16(13)23-22(15)25/h6-10,21H,4-5,11H2,1-3H3,(H,23,25)
InChIKeySPRWFLVKVIYOCY-UHFFFAOYSA-N
XLogP2.18
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one
CID 3227395
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687504
3-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51686902
3-[(1S)-2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethyl-1H-quinolin-2-one
CID 51686998
3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6,7-dimethyl-1H-quinolin-2-one
CID 43817529
3-[2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 24761913

Frequently Asked Questions

What is the IUPAC name of 7-(6,7-dimethoxy-2-methylsulfonyl-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-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3227396) is 7-(6,7-dimethoxy-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(S(C)(=O)=O)CC2.
What is the InChIKey of 7-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is SPRWFLVKVIYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-28-17-7-12-4-5-24(32(3,26)27)21(14(12)9-18(17)29-2)15-6-13-8-19-20(31-11-30-19)10-16(13)23-22(15)25/h6-10,21H,4-5,11H2,1-3H3,(H,23,25).
What are the key properties of 7-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 458.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3227396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).