5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

C16H24N2O3 — CID 46780194

IUPAC5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES[2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1cccc2c1CCC(=O)N2
InChIInChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/i9D2,10D2,11D
InChIKeyLWAFSWPYPHEXKX-VFNCYXODSA-N
MW297.41 g/mol
LogP1.70
Rot. Bonds5

About 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 46780194) has the molecular formula C16H24N2O3 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID46780194
Molecular FormulaC16H24N2O3
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC Name5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES[2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1cccc2c1CCC(=O)N2
InChIInChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/i9D2,10D2,11D
InChIKeyLWAFSWPYPHEXKX-VFNCYXODSA-N
XLogP1.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
5-(2-hydroxypropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70399576
2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile
CID 169435127
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
CID 44818067
5-[3-(ditert-butylamino)-2-[(2-methylpropan-2-yl)oxy]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 140944942
6-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 155461788
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 3040189
ethyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]butanoate
CID 12821844
methyl N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate
CID 15677015
(2-hydroxy-2-methylpropyl) N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate;hydrochloride
CID 19913805
6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531643

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (CID 46780194) is 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is [2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1cccc2c1CCC(=O)N2.
What is the InChIKey of 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LWAFSWPYPHEXKX-VFNCYXODSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/i9D2,10D2,11D.
What are the key properties of 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 297.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 46780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).