7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C36H40N6O4S — CID 67589370

About 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 67589370) has the molecular formula C36H40N6O4S and a molecular weight of 652.82 g/mol. Its IUPAC name is 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

• Compound Name: 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
• PubChem CID: 67589370
• Molecular Formula: C36H40N6O4S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.28
• IUPAC Name: 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
• SMILES: [H]/N=C(\N)N1CCc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC4CCN(/C(=N/[H])c5ccc(OC)cc5)CC4)cc3)cc2C1
• InChI: InChI=1S/C36H40N6O4S/c1-45-31-11-8-28(9-12-31)35(37)40-21-18-33(19-22-40)46-32-13-15-34(16-14-32)47(43,44)42(24-26-5-3-2-4-6-26)30-10-7-27-17-20-41(36(38)39)25-29(27)23-30/h2-16,23,33,37H,17-22,24-25H2,1H3,(H3,38,39)/b37-35+
• InChIKey: XRORBVAWDPAFDP-MHAUTQJVSA-N
• XLogP: 5.21
• TPSA: 136.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?

The IUPAC name of 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 67589370) is 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

What is the SMILES notation for 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?

The canonical SMILES for 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC4CCN(/C(=N/[H])c5ccc(OC)cc5)CC4)cc3)cc2C1.

What is the InChIKey of 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?

The InChIKey is XRORBVAWDPAFDP-MHAUTQJVSA-N. The full InChI is InChI=1S/C36H40N6O4S/c1-45-31-11-8-28(9-12-31)35(37)40-21-18-33(19-22-40)46-32-13-15-34(16-14-32)47(43,44)42(24-26-5-3-2-4-6-26)30-10-7-27-17-20-41(36(38)39)25-29(27)23-30/h2-16,23,33,37H,17-22,24-25H2,1H3,(H3,38,39)/b37-35+.

What are the key properties of 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?

7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 652.82 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 67589370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).