2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone

C30H29NO6S — CID 160762296

About 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone

2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone (PubChem CID 160762296) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone
• PubChem CID: 160762296
• Molecular Formula: C30H29NO6S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)CC(=O)c3ccco3)cc1)CC2
• InChI: InChI=1S/C30H29NO6S/c1-35-28-17-23-14-15-31(30(22-7-4-3-5-8-22)25(23)18-29(28)36-2)19-21-10-12-24(13-11-21)38(33,34)20-26(32)27-9-6-16-37-27/h3-13,16-18,30H,14-15,19-20H2,1-2H3
• InChIKey: UDNWYDXPAHSYHY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone?

The IUPAC name of 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone (CID 160762296) is 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone.

What is the SMILES notation for 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone?

The canonical SMILES for 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone is COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)CC(=O)c3ccco3)cc1)CC2.

What is the InChIKey of 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone?

The InChIKey is UDNWYDXPAHSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-35-28-17-23-14-15-31(30(22-7-4-3-5-8-22)25(23)18-29(28)36-2)19-21-10-12-24(13-11-21)38(33,34)20-26(32)27-9-6-16-37-27/h3-13,16-18,30H,14-15,19-20H2,1-2H3.

What are the key properties of 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone?

2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone has a molecular weight of 531.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone is sourced from PubChem (CID 160762296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).