tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate

C31H47N5O3 — CID 66818867

About tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate

tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate (PubChem CID 66818867) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
• PubChem CID: 66818867
• Molecular Formula: C31H47N5O3
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.37
• IUPAC Name: tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
• SMILES: CC(C)(C)OC(=O)CNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O
• InChI: InChI=1S/C31H47N5O3/c1-31(2,3)39-28(37)21-32-17-18-33-29-30(38)36(27-14-10-9-13-26(27)34-29)25-19-23-15-16-24(20-25)35(23)22-11-7-5-4-6-8-12-22/h9-10,13-14,22-25,32H,4-8,11-12,15-21H2,1-3H3,(H,33,34)
• InChIKey: RTTPSFGIZPOMQE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?

The IUPAC name of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate (CID 66818867) is tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?

The canonical SMILES for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate is CC(C)(C)OC(=O)CNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O.

What is the InChIKey of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?

The InChIKey is RTTPSFGIZPOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-31(2,3)39-28(37)21-32-17-18-33-29-30(38)36(27-14-10-9-13-26(27)34-29)25-19-23-15-16-24(20-25)35(23)22-11-7-5-4-6-8-12-22/h9-10,13-14,22-25,32H,4-8,11-12,15-21H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?

tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate has a molecular weight of 537.75 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate is sourced from PubChem (CID 66818867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).