[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone

C14H24N2O3 — CID 122569551

IUPAC[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C14H24N2O3/c17-12-5-10-7-16(8-11(10)6-13(12)18)14(19)9-1-3-15-4-2-9/h9-13,15,17-18H,1-8H2/t10-,11+,12-,13-/m0/s1
InChIKeyCECWOONQEBVBHK-RNJOBUHISA-N
MW268.36 g/mol
LogP-0.42
Rot. Bonds1

About [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone

[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone (PubChem CID 122569551) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone
PubChem CID122569551
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C14H24N2O3/c17-12-5-10-7-16(8-11(10)6-13(12)18)14(19)9-1-3-15-4-2-9/h9-13,15,17-18H,1-8H2/t10-,11+,12-,13-/m0/s1
InChIKeyCECWOONQEBVBHK-RNJOBUHISA-N
XLogP-0.42
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone with MolForge

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Related Compounds

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
N-{2-[rac-(3aR,5S,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-2-methylpropanamide
CID 124218076
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
3-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)piperidin-2-one
CID 128907037
rel-(3aR,5S,6S,7aS)-2-(4-piperidinylacetyl)octahydro-1H-isoindole-5,6-diol hydrochloride
CID 131949254
rac-(3aR,5R,6S,7aS)-2-[1-(cyclobutylcarbonyl)piperidin-4-yl]octahydro-1H-isoindole-5,6-diol
CID 132423598

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone?
The IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone (CID 122569551) is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone is O=C(C1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone?
The InChIKey is CECWOONQEBVBHK-RNJOBUHISA-N. The full InChI is InChI=1S/C14H24N2O3/c17-12-5-10-7-16(8-11(10)6-13(12)18)14(19)9-1-3-15-4-2-9/h9-13,15,17-18H,1-8H2/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone?
[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone has a molecular weight of 268.36 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 122569551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).