tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C38H52N4O7 — CID 123393025

About tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 123393025) has the molecular formula C38H52N4O7 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 123393025
• Molecular Formula: C38H52N4O7
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.38
• IUPAC Name: tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCCC1CC1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(C)C1C(=O)OC(C)(C)C)C1(C)CCCC1
• InChI: InChI=1S/C38H52N4O7/c1-9-11-12-15-24-20-29(24)48-36(45)41-32(38(7)18-13-14-19-38)34(43)42-22-30(23(3)31(42)35(44)49-37(4,5)6)47-33-26(10-2)39-27-17-16-25(46-8)21-28(27)40-33/h9-10,16-17,21,23-24,29-32H,1-2,11-15,18-20,22H2,3-8H3,(H,41,45)
• InChIKey: QIMYIAYUMDMQMG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 123393025) is tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is C=CCCCC1CC1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(C)C1C(=O)OC(C)(C)C)C1(C)CCCC1.

What is the InChIKey of tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is QIMYIAYUMDMQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O7/c1-9-11-12-15-24-20-29(24)48-36(45)41-32(38(7)18-13-14-19-38)34(43)42-22-30(23(3)31(42)35(44)49-37(4,5)6)47-33-26(10-2)39-27-17-16-25(46-8)21-28(27)40-33/h9-10,16-17,21,23-24,29-32H,1-2,11-15,18-20,22H2,3-8H3,(H,41,45).

What are the key properties of tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 676.86 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methyl-1-[2-(1-methylcyclopentyl)-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123393025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).