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

C36H51ClN4O7 — CID 123440393

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

2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (PubChem CID 123440393) has the molecular formula C36H51ClN4O7 and a molecular weight of 687.28 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 123440393
• Molecular Formula: C36H51ClN4O7
• Molecular Weight: 687.28 g/mol
• Exact Mass: 686.34
• IUPAC Name: 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCCC1CC1(C)OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2Cl)C(CC)C1C(=O)OCC(C)C)C(C)(C)C
• InChI: InChI=1S/C36H51ClN4O7/c1-10-12-13-14-22-18-36(22,8)48-34(44)40-29(35(5,6)7)32(42)41-19-27(24(11-2)28(41)33(43)46-20-21(3)4)47-31-30(37)38-25-16-15-23(45-9)17-26(25)39-31/h10,15-17,21-22,24,27-29H,1,11-14,18-20H2,2-9H3,(H,40,44)
• InChIKey: NSAINZKBXJESNF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.28
LogP ≤ 5	6.75
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 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (CID 123440393) is 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is C=CCCCC1CC1(C)OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2Cl)C(CC)C1C(=O)OCC(C)C)C(C)(C)C.

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

The InChIKey is NSAINZKBXJESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51ClN4O7/c1-10-12-13-14-22-18-36(22,8)48-34(44)40-29(35(5,6)7)32(42)41-19-27(24(11-2)28(41)33(43)46-20-21(3)4)47-31-30(37)38-25-16-15-23(45-9)17-26(25)39-31/h10,15-17,21-22,24,27-29H,1,11-14,18-20H2,2-9H3,(H,40,44).

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

2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 687.28 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123440393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).