tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid

C36H34F6N4O4 — CID 175745073

IUPACtert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12.O=C(O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12
InChIInChI=1S/C20H21F3N2O2.C16H13F3N2O2/c1-19(2,3)27-18(26)12-6-7-24-16-5-4-11(8-13(12)16)25-9-14-15(10-25)17(14)20(21,22)23;17-16(18,19)14-11-6-21(7-12(11)14)8-1-2-13-10(5-8)9(15(22)23)3-4-20-13/h4-8,14-15,17H,9-10H2,1-3H3;1-5,11-12,14H,6-7H2,(H,22,23)/t14-,15+,17?;11-,12+,14?
InChIKeyNVJVPMDQYKUUJY-RTQREGCFSA-N
MW700.68 g/mol
LogP7.61
Rot. Bonds4

About tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid

tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid (PubChem CID 175745073) has the molecular formula C36H34F6N4O4 and a molecular weight of 700.68 g/mol. Its IUPAC name is tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid
PubChem CID175745073
Molecular FormulaC36H34F6N4O4
Molecular Weight700.68 g/mol
Exact Mass700.25
IUPAC Nametert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12.O=C(O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12
InChIInChI=1S/C20H21F3N2O2.C16H13F3N2O2/c1-19(2,3)27-18(26)12-6-7-24-16-5-4-11(8-13(12)16)25-9-14-15(10-25)17(14)20(21,22)23;17-16(18,19)14-11-6-21(7-12(11)14)8-1-2-13-10(5-8)9(15(22)23)3-4-20-13/h4-8,14-15,17H,9-10H2,1-3H3;1-5,11-12,14H,6-7H2,(H,22,23)/t14-,15+,17?;11-,12+,14?
InChIKeyNVJVPMDQYKUUJY-RTQREGCFSA-N
XLogP7.61
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid?
The IUPAC name of tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid (CID 175745073) is tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid?
The canonical SMILES for tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid is CC(C)(C)OC(=O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12.O=C(O)c1ccnc2ccc(N3C[C@@H]4C(C(F)(F)F)[C@@H]4C3)cc12.
What is the InChIKey of tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid?
The InChIKey is NVJVPMDQYKUUJY-RTQREGCFSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C16H13F3N2O2/c1-19(2,3)27-18(26)12-6-7-24-16-5-4-11(8-13(12)16)25-9-14-15(10-25)17(14)20(21,22)23;17-16(18,19)14-11-6-21(7-12(11)14)8-1-2-13-10(5-8)9(15(22)23)3-4-20-13/h4-8,14-15,17H,9-10H2,1-3H3;1-5,11-12,14H,6-7H2,(H,22,23)/t14-,15+,17?;11-,12+,14?.
What are the key properties of tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid?
tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid has a molecular weight of 700.68 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 175745073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).