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

C17H30N2O3 — CID 138807904

IUPAC5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O
InChIInChI=1S/C17H30N2O3/c1-11(2)19-8-12(3-4-17(19)22)7-18-9-13-5-15(20)16(21)6-14(13)10-18/h11-16,20-21H,3-10H2,1-2H3/t12?,13-,14+,15+,16-
InChIKeyLKSVTAAGGCKVNY-ANMDTKTJSA-N
MW310.44 g/mol
LogP0.70
Rot. Bonds3

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

5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one (PubChem CID 138807904) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one
PubChem CID138807904
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O
InChIInChI=1S/C17H30N2O3/c1-11(2)19-8-12(3-4-17(19)22)7-18-9-13-5-15(20)16(21)6-14(13)10-18/h11-16,20-21H,3-10H2,1-2H3/t12?,13-,14+,15+,16-
InChIKeyLKSVTAAGGCKVNY-ANMDTKTJSA-N
XLogP0.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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,5S,6S,7aS)-2-(N-methyl-N-4-piperidinylglycyl)octahydro-1H-isoindole-5,6-diol dihydrochloride
CID 124204741
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
ethyl 4-[rac-(3aR,5S,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]piperidine-1-carboxylate
CID 129613613
1-{3-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-3-oxopropyl}azepan-2-one
CID 131910285
rac-(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)octahydro-1H-isoindole-5,6-diol
CID 131940845

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one (CID 138807904) is 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CC(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCC1=O.
What is the InChIKey of 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is LKSVTAAGGCKVNY-ANMDTKTJSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-11(2)19-8-12(3-4-17(19)22)7-18-9-13-5-15(20)16(21)6-14(13)10-18/h11-16,20-21H,3-10H2,1-2H3/t12?,13-,14+,15+,16-.
What are the key properties of 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one?
5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 310.44 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 138807904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).