(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid

C27H30F3N5O4 — CID 175312755

IUPAC(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1OCCN(C(=O)O)[C@@H]1CN(C=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2
InChIInChI=1S/C27H30F3N5O4/c1-24(2,3)22-20(35(23(37)38)9-10-39-22)12-34(16-36)26-13-25(26,27(28,29)30)14-33(15-26)19-7-6-17(11-31)21-18(19)5-4-8-32-21/h4-8,16,20,22H,9-10,12-15H2,1-3H3,(H,37,38)/t20-,22?,25?,26?/m1/s1
InChIKeyHKQZRLWHAOQVAN-ONXYNHOUSA-N
MW545.56 g/mol
LogP3.87
Rot. Bonds5

About (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid

(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid (PubChem CID 175312755) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid
PubChem CID175312755
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1OCCN(C(=O)O)[C@@H]1CN(C=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2
InChIInChI=1S/C27H30F3N5O4/c1-24(2,3)22-20(35(23(37)38)9-10-39-22)12-34(16-36)26-13-25(26,27(28,29)30)14-33(15-26)19-7-6-17(11-31)21-18(19)5-4-8-32-21/h4-8,16,20,22H,9-10,12-15H2,1-3H3,(H,37,38)/t20-,22?,25?,26?/m1/s1
InChIKeyHKQZRLWHAOQVAN-ONXYNHOUSA-N
XLogP3.87
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid (CID 175312755) is (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid is CC(C)(C)C1OCCN(C(=O)O)[C@@H]1CN(C=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2.
What is the InChIKey of (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid?
The InChIKey is HKQZRLWHAOQVAN-ONXYNHOUSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-24(2,3)22-20(35(23(37)38)9-10-39-22)12-34(16-36)26-13-25(26,27(28,29)30)14-33(15-26)19-7-6-17(11-31)21-18(19)5-4-8-32-21/h4-8,16,20,22H,9-10,12-15H2,1-3H3,(H,37,38)/t20-,22?,25?,26?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid?
(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid has a molecular weight of 545.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175312755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).