5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H33N7O5S — CID 58794096

About 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 58794096) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 58794096
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCc4c(OC)ccc(N5CCN(C)CC5)c4C3)cc2)nn1
• InChI: InChI=1S/C27H33N7O5S/c1-32-14-16-33(17-15-32)23-8-9-24(38-2)21-12-13-34(18-22(21)23)27(35)28-19-4-6-20(7-5-19)40(36,37)31-25-10-11-26(39-3)30-29-25/h4-11H,12-18H2,1-3H3,(H,28,35)(H,29,31)
• InChIKey: PWSPYYOMIABTJO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 58794096) is 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCc4c(OC)ccc(N5CCN(C)CC5)c4C3)cc2)nn1.

What is the InChIKey of 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is PWSPYYOMIABTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-32-14-16-33(17-15-32)23-8-9-24(38-2)21-12-13-34(18-22(21)23)27(35)28-19-4-6-20(7-5-19)40(36,37)31-25-10-11-26(39-3)30-29-25/h4-11H,12-18H2,1-3H3,(H,28,35)(H,29,31).

What are the key properties of 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 58794096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).