3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one

C23H26N2O7S — CID 3227395

About 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one

3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3227395) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 3227395
• Molecular Formula: C23H26N2O7S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.15
• IUPAC Name: 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(S(C)(=O)=O)CC2
• InChI: InChI=1S/C23H26N2O7S/c1-29-18-9-13-6-7-25(33(5,27)28)22(15(13)11-20(18)31-3)16-8-14-10-19(30-2)21(32-4)12-17(14)24-23(16)26/h8-12,22H,6-7H2,1-5H3,(H,24,26)
• InChIKey: KZKLAJSSXVHXHM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 107.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one (CID 3227395) is 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(S(C)(=O)=O)CC2.

What is the InChIKey of 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is KZKLAJSSXVHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-29-18-9-13-6-7-25(33(5,27)28)22(15(13)11-20(18)31-3)16-8-14-10-19(30-2)21(32-4)12-17(14)24-23(16)26/h8-12,22H,6-7H2,1-5H3,(H,24,26).

What are the key properties of 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one?

3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 474.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3227395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).