N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide

C29H28N2O6S — CID 53299879

About N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide

N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide (PubChem CID 53299879) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
• PubChem CID: 53299879
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)NC(=O)c3ccco3)cc1)CC2
• InChI: InChI=1S/C29H28N2O6S/c1-35-26-17-22-14-15-31(28(21-7-4-3-5-8-21)24(22)18-27(26)36-2)19-20-10-12-23(13-11-20)38(33,34)30-29(32)25-9-6-16-37-25/h3-13,16-18,28H,14-15,19H2,1-2H3,(H,30,32)
• InChIKey: WSFXRZQAHNHCFH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide (CID 53299879) is N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide.

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

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

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

The InChIKey is WSFXRZQAHNHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-35-26-17-22-14-15-31(28(21-7-4-3-5-8-21)24(22)18-27(26)36-2)19-20-10-12-23(13-11-20)38(33,34)30-29(32)25-9-6-16-37-25/h3-13,16-18,28H,14-15,19H2,1-2H3,(H,30,32).

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

N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 53299879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).