ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate

C28H38N6O5S — CID 54078138

About ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate

ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate (PubChem CID 54078138) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate
• PubChem CID: 54078138
• Molecular Formula: C28H38N6O5S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.26
• IUPAC Name: ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate
• SMILES: [H]/N=C(\N)N1CCc2ccc(N(CC(=O)OCC)S(=O)(=O)c3ccc(OC4CCN(/C(CC)=N/[H])CC4)cc3)cc2C1
• InChI: InChI=1S/C28H38N6O5S/c1-3-26(29)32-15-12-24(13-16-32)39-23-7-9-25(10-8-23)40(36,37)34(19-27(35)38-4-2)22-6-5-20-11-14-33(28(30)31)18-21(20)17-22/h5-10,17,24,29H,3-4,11-16,18-19H2,1-2H3,(H3,30,31)/b29-26+
• InChIKey: MLDRYTGXMUQLNV-PBBVDAKRSA-N
• XLogP: 2.93
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	2.93
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 ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate?

The IUPAC name of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate (CID 54078138) is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate.

What is the SMILES notation for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate?

The canonical SMILES for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate is [H]/N=C(\N)N1CCc2ccc(N(CC(=O)OCC)S(=O)(=O)c3ccc(OC4CCN(/C(CC)=N/[H])CC4)cc3)cc2C1.

What is the InChIKey of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate?

The InChIKey is MLDRYTGXMUQLNV-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-3-26(29)32-15-12-24(13-16-32)39-23-7-9-25(10-8-23)40(36,37)34(19-27(35)38-4-2)22-6-5-20-11-14-33(28(30)31)18-21(20)17-22/h5-10,17,24,29H,3-4,11-16,18-19H2,1-2H3,(H3,30,31)/b29-26+.

What are the key properties of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate?

ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate has a molecular weight of 570.72 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate is sourced from PubChem (CID 54078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).