N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide

C31H36N6O5S — CID 54538427

About N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide

N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide (PubChem CID 54538427) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide
• PubChem CID: 54538427
• Molecular Formula: C31H36N6O5S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.25
• IUPAC Name: N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide
• SMILES: [H]/N=C(\C)N1CCC(Oc2ccc(S(=O)(=O)N(C(=O)c3ccc(OC)cc3)c3ccc4c(c3)CN(/C(N)=N/[H])CC4)cc2)CC1
• InChI: InChI=1S/C31H36N6O5S/c1-21(32)35-17-14-28(15-18-35)42-27-9-11-29(12-10-27)43(39,40)37(30(38)23-4-7-26(41-2)8-5-23)25-6-3-22-13-16-36(31(33)34)20-24(22)19-25/h3-12,19,28,32H,13-18,20H2,1-2H3,(H3,33,34)/b32-21+
• InChIKey: ZBKHQWYIDQZZMF-RUMWWMSVSA-N
• XLogP: 3.82
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide?

The IUPAC name of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide (CID 54538427) is N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide.

What is the SMILES notation for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide?

The canonical SMILES for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide is [H]/N=C(\C)N1CCC(Oc2ccc(S(=O)(=O)N(C(=O)c3ccc(OC)cc3)c3ccc4c(c3)CN(/C(N)=N/[H])CC4)cc2)CC1.

What is the InChIKey of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide?

The InChIKey is ZBKHQWYIDQZZMF-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-21(32)35-17-14-28(15-18-35)42-27-9-11-29(12-10-27)43(39,40)37(30(38)23-4-7-26(41-2)8-5-23)25-6-3-22-13-16-36(31(33)34)20-24(22)19-25/h3-12,19,28,32H,13-18,20H2,1-2H3,(H3,33,34)/b32-21+.

What are the key properties of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide?

N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide has a molecular weight of 604.73 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide is sourced from PubChem (CID 54538427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).