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

C15H26N2O3 — CID 131949254

IUPAC1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C15H26N2O3/c18-13-6-11-8-17(9-12(11)7-14(13)19)15(20)5-10-1-3-16-4-2-10/h10-14,16,18-19H,1-9H2/t11-,12+,13-,14-/m0/s1
InChIKeyVFSGJPSFZRVMQF-CRWXNKLISA-N
MW282.38 g/mol
LogP-0.03
Rot. Bonds2

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

1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone (PubChem CID 131949254) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone
PubChem CID131949254
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C15H26N2O3/c18-13-6-11-8-17(9-12(11)7-14(13)19)15(20)5-10-1-3-16-4-2-10/h10-14,16,18-19H,1-9H2/t11-,12+,13-,14-/m0/s1
InChIKeyVFSGJPSFZRVMQF-CRWXNKLISA-N
XLogP-0.03
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone 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
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
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 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone (CID 131949254) is 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone?
The InChIKey is VFSGJPSFZRVMQF-CRWXNKLISA-N. The full InChI is InChI=1S/C15H26N2O3/c18-13-6-11-8-17(9-12(11)7-14(13)19)15(20)5-10-1-3-16-4-2-10/h10-14,16,18-19H,1-9H2/t11-,12+,13-,14-/m0/s1.
What are the key properties of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone?
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone has a molecular weight of 282.38 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 131949254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).