5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one

C15H26N2O3 — CID 139599469

IUPAC5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one
SMILESCN1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O
InChIInChI=1S/C15H26N2O3/c1-16-6-10(2-3-15(16)20)7-17-8-11-4-13(18)14(19)5-12(11)9-17/h10-14,18-19H,2-9H2,1H3/t10?,11-,12+,13+,14-
InChIKeyBBNHYUCIXDQCIX-UZHHJVKYSA-N
MW282.38 g/mol
LogP-0.08
Rot. Bonds2

About 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one

5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one (PubChem CID 139599469) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one
PubChem CID139599469
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one
SMILESCN1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O
InChIInChI=1S/C15H26N2O3/c1-16-6-10(2-3-15(16)20)7-17-8-11-4-13(18)14(19)5-12(11)9-17/h10-14,18-19H,2-9H2,1H3/t10?,11-,12+,13+,14-
InChIKeyBBNHYUCIXDQCIX-UZHHJVKYSA-N
XLogP-0.08
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one with MolForge

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Related Compounds

rel-(3aR,5R,6S,7aS)-2-(4,4,4-trifluorobutanoyl)octahydro-1H-isoindole-5,6-diol
CID 145932258
rel-(3aR,5S,6S,7aS)-2-(4-piperidinylcarbonyl)octahydro-1H-isoindole-5,6-diol hydrochloride
CID 122569551
rel-(3aR,5R,6S,7aS)-2-(4-piperidinylcarbonyl)octahydro-1H-isoindole-5,6-diol hydrochloride
CID 122569728
rel-(3aR,5R,6S,7aS)-2-[(3-methyl-3-piperidinyl)carbonyl]octahydro-1H-isoindole-5,6-diol hydrochloride
CID 124206763
rel-(3aR,5R,6S,7aS)-2-(6-azaspiro[2.5]oct-1-ylcarbonyl)octahydro-1H-isoindole-5,6-diol hydrochloride
CID 124219183
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-3-methylpiperidin-3-yl]methanone
CID 125517549
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3S)-3-methylpiperidin-3-yl]methanone
CID 125517550
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(2R)-6-azaspiro[2.5]octan-2-yl]methanone
CID 125527585
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(2S)-6-azaspiro[2.5]octan-2-yl]methanone
CID 125527586
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488
1-{3-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-3-oxopropyl}azepan-2-one
CID 131910285

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one (CID 139599469) is 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one is CN1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O.
What is the InChIKey of 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one?
The InChIKey is BBNHYUCIXDQCIX-UZHHJVKYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-16-6-10(2-3-15(16)20)7-17-8-11-4-13(18)14(19)5-12(11)9-17/h10-14,18-19H,2-9H2,1H3/t10?,11-,12+,13+,14-.
What are the key properties of 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one?
5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one has a molecular weight of 282.38 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 139599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).