CAS 1455358-16-3

1 2D Structure

CAS 1455358-16-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid

2.1.2 InChI

InChI=1S/C19H19N3O3/c1-18(2,3)22-15-13(5-4-6-20-15)19(17(22)25)8-11-7-12(16(23)24)10-21-14(11)9-19/h4-7,10H,8-9H2,1-3H3,(H,23,24)/t19-/m0/s1

2.1.3 InChI Key

SNCFRKKJQVCWMN-IBGZPJMESA-N

2.1.4 Canonical SMILES

CC(C)(C)N1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1455358-16-3

2. (6s)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

3. Starbld0048648

4. Schembl15280575

5. Sncfrkkjqvcwmn-ibgzpjmesa-n

6. (6s)-1'-tert-butyl-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₉N₃O₃
Molecular Weight	337.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.4
Heavy Atom Count	25
Formal Charge	0
Complexity	587
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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