methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

C37H52N4O7 — CID 123942193

About methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (PubChem CID 123942193) has the molecular formula C37H52N4O7 and a molecular weight of 664.84 g/mol. Its IUPAC name is methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 123942193
• Molecular Formula: C37H52N4O7
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.38
• IUPAC Name: methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCCC1CCCC1(C)OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C37H52N4O7/c1-10-13-14-16-23-17-15-20-37(23,7)48-35(44)40-31(36(4,5)6)33(42)41-22-29(25(11-2)30(41)34(43)46-9)47-32-26(12-3)38-27-19-18-24(45-8)21-28(27)39-32/h10,12,18-19,21,23,25,29-31H,1,3,11,13-17,20,22H2,2,4-9H3,(H,40,44)
• InChIKey: LWOKYMDIWSXHFB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	6.49
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 methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (CID 123942193) is methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is C=CCCCC1CCCC1(C)OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OC)C(C)(C)C.

What is the InChIKey of methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The InChIKey is LWOKYMDIWSXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O7/c1-10-13-14-16-23-17-15-20-37(23,7)48-35(44)40-31(36(4,5)6)33(42)41-22-29(25(11-2)30(41)34(43)46-9)47-32-26(12-3)38-27-19-18-24(45-8)21-28(27)39-32/h10,12,18-19,21,23,25,29-31H,1,3,11,13-17,20,22H2,2,4-9H3,(H,40,44).

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

methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 664.84 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123942193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).