2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one

C20H29N2O2+ — CID 4522840

IUPAC2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
SMILESCC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N1CCc3ccccc3C12C
InChIInChI=1S/C20H28N2O2/c1-17(2)12-20(13-18(3,4)21-17)19(5)15-9-7-6-8-14(15)10-11-22(19)16(23)24-20/h6-9,21H,10-13H2,1-5H3/p+1
InChIKeyGYBHSJDARJTSAO-UHFFFAOYSA-O
MW329.46 g/mol
LogP2.56
Rot. Bonds

About 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one

2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one (PubChem CID 4522840) has the molecular formula C20H29N2O2+ and a molecular weight of 329.46 g/mol. Its IUPAC name is 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one.

Molecular Properties

Compound Name2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
PubChem CID4522840
Molecular FormulaC20H29N2O2+
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
SMILESCC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N1CCc3ccccc3C12C
InChIInChI=1S/C20H28N2O2/c1-17(2)12-20(13-18(3,4)21-17)19(5)15-9-7-6-8-14(15)10-11-22(19)16(23)24-20/h6-9,21H,10-13H2,1-5H3/p+1
InChIKeyGYBHSJDARJTSAO-UHFFFAOYSA-O
XLogP2.56
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,10bR)-1-benzyl-1,10b-dimethyl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7344333
(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
CID 7310951
(10R)-10-methyl-4-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 7304017
3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione
CID 3777386
1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
CID 142046783
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
CID 6960429
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
(1,2-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl-trimethylsilane
CID 10083330
3,3-dimethyl-11b-phenyl-1,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 162400407
12b-(hydroxymethyl)-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 100952357
3-(1-chloroethyl)-3-methyl-1,2-dihydroindene
CID 175734944

Frequently Asked Questions

What is the IUPAC name of 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one?
The IUPAC name of 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one (CID 4522840) is 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one.
What is the SMILES notation for 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one?
The canonical SMILES for 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one is CC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N1CCc3ccccc3C12C.
What is the InChIKey of 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one?
The InChIKey is GYBHSJDARJTSAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O2/c1-17(2)12-20(13-18(3,4)21-17)19(5)15-9-7-6-8-14(15)10-11-22(19)16(23)24-20/h6-9,21H,10-13H2,1-5H3/p+1.
What are the key properties of 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one?
2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one has a molecular weight of 329.46 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one is sourced from PubChem (CID 4522840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).