2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

C41H58N4O7 — CID 123930799

About 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (PubChem CID 123930799) has the molecular formula C41H58N4O7 and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 123930799
• Molecular Formula: C41H58N4O7
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.43
• IUPAC Name: 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCCC1C2CCC(C2)C1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OCC(C)C)C(C)(C)C
• InChI: InChI=1S/C41H58N4O7/c1-10-13-14-15-29-25-16-17-26(20-25)35(29)52-40(48)44-36(41(6,7)8)38(46)45-22-33(28(11-2)34(45)39(47)50-23-24(4)5)51-37-30(12-3)42-31-19-18-27(49-9)21-32(31)43-37/h10,12,18-19,21,24-26,28-29,33-36H,1,3,11,13-17,20,22-23H2,2,4-9H3,(H,44,48)
• InChIKey: KHVPNYAAEYCFJA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	7.38
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 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (CID 123930799) is 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is C=CCCCC1C2CCC(C2)C1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OCC(C)C)C(C)(C)C.

What is the InChIKey of 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The InChIKey is KHVPNYAAEYCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N4O7/c1-10-13-14-15-29-25-16-17-26(20-25)35(29)52-40(48)44-36(41(6,7)8)38(46)45-22-33(28(11-2)34(45)39(47)50-23-24(4)5)51-37-30(12-3)42-31-19-18-27(49-9)21-32(31)43-37/h10,12,18-19,21,24-26,28-29,33-36H,1,3,11,13-17,20,22-23H2,2,4-9H3,(H,44,48).

What are the key properties of 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 718.94 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123930799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).