PQCA

CAT: 0127-BUP09009-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09009-04Size:25 mg

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CAS Number

1144504-35-7

Purity

=98%

Smiles

OC(=O)c1cc(CN2CCC(CC2)(C#N)c2ccccn2)c2ccccn2c1=O

Chemical Information

1-((4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl)-4-oxo-4H-quinolizine-3-carboxylic acid

structure in first source

CAS Number	1144504-35-7
PubChem CID	25229646
IUPAC Name	1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
Molecular Formula	C22H20N4O3
Molecular Weight	388.4
XLogP	-0.6
Topological Polar Surface Area	97.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	881

SMILES

C1CN(CCC1(C#N)C2=CC=CC=N2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O

InChI

InChI=1S/C22H20N4O3/c23-15-22(19-6-1-3-9-24-19)7-11-25(12-8-22)14-16-13-17(21(28)29)20(27)26-10-4-2-5-18(16)26/h1-6,9-10,13H,7-8,11-12,14H2,(H,28,29)

InChIKey

RJTJRVASUFIDQM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1144504-35-7

CID: 25229646

Formula: C22H20N4O3

MW: 388.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.4
XLogP3	-0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	388.15354051
Monoisotopic Mass	388.15354051
Topological Polar Surface Area	97.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	881
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19205081-01	PQCA