ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C32H41N5O8 — CID 68600401

About ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 68600401) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 68600401
• Molecular Formula: C32H41N5O8
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.30
• IUPAC Name: ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CC4C(C3)C4C(=O)OCC)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C32H41N5O8/c1-4-6-13-44-32(42)36-11-9-35(10-12-36)27(38)16-33-30(40)25-15-26(21-8-7-20(3)14-24(21)34-25)45-19-28(39)37-17-22-23(18-37)29(22)31(41)43-5-2/h7-8,14-15,22-23,29H,4-6,9-13,16-19H2,1-3H3,(H,33,40)
• InChIKey: FIMOUPMPUAQRNL-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 147.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 68600401) is ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CC4C(C3)C4C(=O)OCC)c3ccc(C)cc3n2)CC1.

What is the InChIKey of ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is FIMOUPMPUAQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O8/c1-4-6-13-44-32(42)36-11-9-35(10-12-36)27(38)16-33-30(40)25-15-26(21-8-7-20(3)14-24(21)34-25)45-19-28(39)37-17-22-23(18-37)29(22)31(41)43-5-2/h7-8,14-15,22-23,29H,4-6,9-13,16-19H2,1-3H3,(H,33,40).

What are the key properties of ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 2.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 68600401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).