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Chemistry

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Also known as: Ca-008, Vocacapsaicin (usan), Vocacapsaicin [usan], Krj8h9bog7, Vocacapsaicin [inn], Chembl4594294

Molecular Formula

C₂₆H₄₁N₃O₄

Molecular Weight

459.6 g/mol

InChI Key

BXAQOVOOXOHMFY-YRNVUSSQSA-N

FDA UNII

KRJ8H9BOG7

1 2D Structure

Vocacapsaicin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(methylaminomethyl)piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+

2.1.3 InChI Key

BXAQOVOOXOHMFY-YRNVUSSQSA-N

2.1.4 Canonical SMILES

CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)N2CCCCC2CNC)OC

2.1.5 Isomeric SMILES

CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)N2CCCCC2CNC)OC

2.2 Other Identifiers

2.2.1 UNII

KRJ8H9BOG7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ca-008

2. Vocacapsaicin (usan)

3. Vocacapsaicin [usan]

4. Krj8h9bog7

5. Vocacapsaicin [inn]

6. Chembl4594294

7. Schembl17767309

8. Schembl17767310

9. 2-methoxy-4-(((6e)-8-methylnon-6-enamido)methyl)phenyl (2rs)-2-((methylamino)methyl)piperidine-1-carboxylate

10. Hy-137459

11. Cs-0138666

12. D11714

13. 1-piperidinecarboxylic Acid, 2-((methylamino)methyl)-, 2-methoxy-4-((((6e)-8-methyl-1-oxo-6-nonen-1-yl)amino)methyl) Phenyl Ester

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₁N₃O₄
Molecular Weight	459.6 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	459.30970680 g/mol
Monoisotopic Mass	459.30970680 g/mol
Topological Polar Surface Area	79.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	610
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1