tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate

C27H30F3N5O4 — CID 165124342

About tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate

tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 165124342) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate
• PubChem CID: 165124342
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC(CC(=O)NC23CN(c4ccc(C#N)c5ncccc45)CC2(C(F)(F)F)C3)C1
• InChI: InChI=1S/C27H30F3N5O4/c1-24(2,3)39-23(37)34-9-10-38-18(13-34)11-21(36)33-26-14-25(26,27(28,29)30)15-35(16-26)20-7-6-17(12-31)22-19(20)5-4-8-32-22/h4-8,18H,9-11,13-16H2,1-3H3,(H,33,36)
• InChIKey: PBNSTPNYJOJUCX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate (CID 165124342) is tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CC(=O)NC23CN(c4ccc(C#N)c5ncccc45)CC2(C(F)(F)F)C3)C1.

What is the InChIKey of tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?

The InChIKey is PBNSTPNYJOJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-24(2,3)39-23(37)34-9-10-38-18(13-34)11-21(36)33-26-14-25(26,27(28,29)30)15-35(16-26)20-7-6-17(12-31)22-19(20)5-4-8-32-22/h4-8,18H,9-11,13-16H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?

tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 545.56 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]amino]-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 165124342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).