1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one

C25H29F4N3O6S — CID 46088745

About 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one

1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 46088745) has the molecular formula C25H29F4N3O6S and a molecular weight of 575.58 g/mol. Its IUPAC name is 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
• PubChem CID: 46088745
• Molecular Formula: C25H29F4N3O6S
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.17
• IUPAC Name: 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)C(F)(F)C(F)F)CC3)c1)CC2
• InChI: InChI=1S/C25H29F4N3O6S/c1-36-20-5-4-18(14-19(20)30-8-10-31(11-9-30)24(33)25(28,29)23(26)27)39(34,35)32-7-6-16-12-21(37-2)22(38-3)13-17(16)15-32/h4-5,12-14,23H,6-11,15H2,1-3H3
• InChIKey: ZYDBNWJWBABSHM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 88.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The IUPAC name of 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one (CID 46088745) is 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one.

What is the SMILES notation for 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The canonical SMILES for 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)C(F)(F)C(F)F)CC3)c1)CC2.

What is the InChIKey of 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The InChIKey is ZYDBNWJWBABSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O6S/c1-36-20-5-4-18(14-19(20)30-8-10-31(11-9-30)24(33)25(28,29)23(26)27)39(34,35)32-7-6-16-12-21(37-2)22(38-3)13-17(16)15-32/h4-5,12-14,23H,6-11,15H2,1-3H3.

What are the key properties of 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one has a molecular weight of 575.58 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 46088745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).