(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C14H26N2O2 — CID 131940845

IUPAC(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCN1CCC(N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)CC1
InChIInChI=1S/C14H26N2O2/c1-15-4-2-12(3-5-15)16-8-10-6-13(17)14(18)7-11(10)9-16/h10-14,17-18H,2-9H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyGOJGAKXAPDLXGO-XCCSTKFXSA-N
MW254.37 g/mol
LogP0.14
Rot. Bonds1

About (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 131940845) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID131940845
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCN1CCC(N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)CC1
InChIInChI=1S/C14H26N2O2/c1-15-4-2-12(3-5-15)16-8-10-6-13(17)14(18)7-11(10)9-16/h10-14,17-18H,2-9H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyGOJGAKXAPDLXGO-XCCSTKFXSA-N
XLogP0.14
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

(3aR,5R,6S,7aS)-2-[1-(azepan-1-yl)propan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 132420655
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
4-[(6-Hydroxy-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methyl]cyclohexane-1,2-diol
CID 167167082
ethyl 4-[rac-(3aR,5S,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]piperidine-1-carboxylate
CID 129613613
2-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile
CID 130804447
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
2-Propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
rac-(3aR,5R,6S,7aS)-2-[(1-ethylpyrrolidin-2-yl)methyl]octahydro-1H-isoindole-5,6-diol
CID 134712395
rel-(3aR,5R,6S,7aS)-2-[2-(1,4-dioxan-2-yl)ethyl]octahydro-1H-isoindole-5,6-diol
CID 138805977
5-{[rel-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-isopropyl-2-piperidinone
CID 138807904
5-{[rel-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methyl-2-piperidinone formate
CID 139599469

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 131940845) is (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is CN1CCC(N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)CC1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is GOJGAKXAPDLXGO-XCCSTKFXSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-15-4-2-12(3-5-15)16-8-10-6-13(17)14(18)7-11(10)9-16/h10-14,17-18H,2-9H2,1H3/t10-,11+,13-,14-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 254.37 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 131940845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).