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2D Structure
Also known as:
Molecular Formula
C19H23N3O4
Molecular Weight
357.4  g/mol
InChI Key
YGWHMSNGVVTUIT-TYNQBDINSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2S,10R,13S)-12-cyano-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),5,7-triene-15-carboxylic acid
2.1.2 InChI
InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)/t11?,12-,13-,14?,15-,18+/m0/s1
2.1.3 InChI Key
YGWHMSNGVVTUIT-TYNQBDINSA-N
2.1.4 Canonical SMILES
CN1C2CC(C1C3CC4=C(C(N3C2C#N)CO)C(=CC=C4)OC)C(=O)O
2.1.5 Isomeric SMILES
CN1[C@H]2CC([C@@H]1[C@@H]3CC4=C([C@@H](N3C2C#N)CO)C(=CC=C4)OC)C(=O)O
2.2 Create Date
2006-04-28
3 Chemical and Physical Properties
Molecular Weight 357.4 g/mol
Molecular Formula C19H23N3O4
XLogP3-1.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass357.16885622 g/mol
Monoisotopic Mass357.16885622 g/mol
Topological Polar Surface Area97 Ų
Heavy Atom Count26
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1