4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate

C37H36Cl2N2O11S — CID 170432068

About 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate

4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate (PubChem CID 170432068) has the molecular formula C37H36Cl2N2O11S and a molecular weight of 787.67 g/mol. Its IUPAC name is 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate
• PubChem CID: 170432068
• Molecular Formula: C37H36Cl2N2O11S
• Molecular Weight: 787.67 g/mol
• Exact Mass: 786.14
• IUPAC Name: 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate
• SMILES: CCOC(=O)CCC(=O)OC(C)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C37H36Cl2N2O11S/c1-4-49-31(42)10-11-32(43)51-21(2)52-37(46)29(17-22-6-5-7-26(16-22)53(3,47)48)40-35(44)33-28(38)18-25-20-41(14-12-27(25)34(33)39)36(45)24-9-8-23-13-15-50-30(23)19-24/h5-9,13,15-16,18-19,21,29H,4,10-12,14,17,20H2,1-3H3,(H,40,44)
• InChIKey: PIAYJQQIJBBTLP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 175.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate?

The IUPAC name of 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate (CID 170432068) is 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate.

What is the SMILES notation for 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate?

The canonical SMILES for 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OC(C)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.

What is the InChIKey of 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate?

The InChIKey is PIAYJQQIJBBTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N2O11S/c1-4-49-31(42)10-11-32(43)51-21(2)52-37(46)29(17-22-6-5-7-26(16-22)53(3,47)48)40-35(44)33-28(38)18-25-20-41(14-12-27(25)34(33)39)36(45)24-9-8-23-13-15-50-30(23)19-24/h5-9,13,15-16,18-19,21,29H,4,10-12,14,17,20H2,1-3H3,(H,40,44).

What are the key properties of 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate?

4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate has a molecular weight of 787.67 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate is sourced from PubChem (CID 170432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).