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 Formula	C₁₉H₂₃N₃O₄
Molecular Weight	357.4 g/mol
XLogP3	-1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	357.16885622 g/mol
Monoisotopic Mass	357.16885622 g/mol
Topological Polar Surface Area	97 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

7-Cyanoquinocarcinol

7-Cyanoquinocarcinol

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