NITD-916

CAT: 0127-BUP01304-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01304-02Size:5 mg

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CAS Number

1614262-83-7

Synonyms

NITD916, NITD 916

Purity

=98%

Smiles

OC1=C(C2=CC=CC=C2)C(=O)NC(CC3CCC(C)(C)CC3)=C1

Chemical Information

6-((4,4-dimethylcyclohexyl)methyl)-4-hydroxy-3-phenylpyridin-2(1H)-one

has antitubercular activity; structure in first source

CAS Number	1614262-83-7
PubChem CID	86580375
IUPAC Name	6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenyl-1H-pyridin-2-one
Molecular Formula	C20H25NO2
Molecular Weight	311.4
XLogP	4.9
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	514

SMILES

CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)C3=CC=CC=C3)O)C

InChI

InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)

InChIKey

WKDRRKVUJLNFSR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1614262-83-7

CID: 86580375

Formula: C20H25NO2

MW: 311.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.4
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	311.188529040
Monoisotopic Mass	311.188529040
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	514
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