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Chemistry

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Also known as: 161774-09-0, Ci-1017, (e)-n-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic acid, 1-azabicyclo(2.2.1)heptan-3-one, o-(3-(3-methoxyphenyl)-2-propynyl)oxime ethanedioate, Pd-142505-0028
Molecular Formula
C18H20N2O6
Molecular Weight
360.4  g/mol
InChI Key
FSSMLDVGDZVSES-XYJRJTJESA-N

Ci-1017
1 2D Structure

Ci-1017

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-N-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic acid
2.1.2 InChI
InChI=1S/C16H18N2O2.C2H2O4/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18;3-1(4)2(5)6/h2,4,6,10,14H,7-9,11-12H2,1H3;(H,3,4)(H,5,6)/b17-16-;
2.1.3 InChI Key
FSSMLDVGDZVSES-XYJRJTJESA-N
2.1.4 Canonical SMILES
COC1=CC=CC(=C1)C#CCON=C2CN3CCC2C3.C(=O)(C(=O)O)O
2.1.5 Isomeric SMILES
COC1=CC=CC(=C1)C#CCO/N=C\2/CN3CCC2C3.C(=O)(C(=O)O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 1-azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime Ethanedioate

2. Ci-1017

3. Pd 142505-0028

4. Pd 142505-0028, ((+-)-z)-isomer

5. Pd 142505-0028, ((1r)-z)-isomer

6. Pd 142505-0028, ((1s)-z)-isomer

7. Pd-142505-0028

2.2.2 Depositor-Supplied Synonyms

1. 161774-09-0

2. Ci-1017

3. (e)-n-[3-(3-methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine;oxalic Acid

4. 1-azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime Ethanedioate

5. Pd-142505-0028

2.3 Create Date
2006-05-01
3 Chemical and Physical Properties
Molecular Weight 360.4 g/mol
Molecular Formula C18H20N2O6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass360.13213636 g/mol
Monoisotopic Mass360.13213636 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count26
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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