methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C32H36N4O8 — CID 145379374

About methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 145379374) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 145379374
• Molecular Formula: C32H36N4O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.25
• IUPAC Name: methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCCOC(=O)NCC(=O)N1C[C@H](Oc2nc3cc(OC)c(OC)cc3nc2-c2cccc(C=C)c2)CC1C(=O)OC
• InChI: InChI=1S/C32H36N4O8/c1-6-8-9-13-43-32(39)33-18-28(37)36-19-22(15-25(36)31(38)42-5)44-30-29(21-12-10-11-20(7-2)14-21)34-23-16-26(40-3)27(41-4)17-24(23)35-30/h6-7,10-12,14,16-17,22,25H,1-2,8-9,13,15,18-19H2,3-5H3,(H,33,39)/t22-,25?/m1/s1
• InChIKey: RCPPWCVCAMABAD-UFUCKMQHSA-N
• XLogP: 4.17
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 145379374) is methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is C=CCCCOC(=O)NCC(=O)N1C[C@H](Oc2nc3cc(OC)c(OC)cc3nc2-c2cccc(C=C)c2)CC1C(=O)OC.

What is the InChIKey of methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?

The InChIKey is RCPPWCVCAMABAD-UFUCKMQHSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-6-8-9-13-43-32(39)33-18-28(37)36-19-22(15-25(36)31(38)42-5)44-30-29(21-12-10-11-20(7-2)14-21)34-23-16-26(40-3)27(41-4)17-24(23)35-30/h6-7,10-12,14,16-17,22,25H,1-2,8-9,13,15,18-19H2,3-5H3,(H,33,39)/t22-,25?/m1/s1.

What are the key properties of methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?

methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 604.66 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 145379374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).