tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate

C27H30F3N5O4 — CID 165124308

About tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate (PubChem CID 165124308) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate
• PubChem CID: 165124308
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2
• InChI: InChI=1S/C27H30F3N5O4/c1-24(2,3)39-23(37)35-9-10-38-13-18(35)12-33-22(36)25-14-26(25,27(28,29)30)16-34(15-25)20-7-6-17(11-31)21-19(20)5-4-8-32-21/h4-8,18H,9-10,12-16H2,1-3H3,(H,33,36)/t18-,25?,26?/m1/s1
• InChIKey: AXFYGDHZSMBUNP-GTANCFNGSA-N
• XLogP: 3.62
• 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	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate (CID 165124308) is tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2.

What is the InChIKey of tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate?

The InChIKey is AXFYGDHZSMBUNP-GTANCFNGSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-24(2,3)39-23(37)35-9-10-38-13-18(35)12-33-22(36)25-14-26(25,27(28,29)30)16-34(15-25)20-7-6-17(11-31)21-19(20)5-4-8-32-21/h4-8,18H,9-10,12-16H2,1-3H3,(H,33,36)/t18-,25?,26?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 545.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 165124308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).