(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol

C15H27NO2 — CID 129404445

IUPAC(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
SMILESO[C@@H]1C[C@@H]2CC(CN3CCCCC3)C[C@H]2C[C@H]1O
InChIInChI=1S/C15H27NO2/c17-14-8-12-6-11(7-13(12)9-15(14)18)10-16-4-2-1-3-5-16/h11-15,17-18H,1-10H2/t12-,13-,14+,15+/m0/s1
InChIKeySUPFCBRWWMOFQN-BYNSBNAKSA-N
MW253.39 g/mol
LogP1.63
Rot. Bonds2

About (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol

(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol (PubChem CID 129404445) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol.

Molecular Properties

Compound Name(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
PubChem CID129404445
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
SMILESO[C@@H]1C[C@@H]2CC(CN3CCCCC3)C[C@H]2C[C@H]1O
InChIInChI=1S/C15H27NO2/c17-14-8-12-6-11(7-13(12)9-15(14)18)10-16-4-2-1-3-5-16/h11-15,17-18H,1-10H2/t12-,13-,14+,15+/m0/s1
InChIKeySUPFCBRWWMOFQN-BYNSBNAKSA-N
XLogP1.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol with MolForge

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Related Compounds

1-[(3-methylcyclobutyl)methyl]piperidine
CID 120999950
1-(oxetan-3-ylmethyl)piperidine
CID 57169736
1-[[(3S)-3,6-dimethylcycloheptyl]methyl]piperidine
CID 137427496
3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
CID 106131519
2-(pyrrolidin-1-ylmethyl)cycloheptan-1-ol
CID 51345852
2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-ol
CID 63009019
3-(piperidin-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 83820985
3-(piperidin-1-ylmethyl)cyclohexan-1-amine
CID 63044906
1-(cyclohexylmethyl)piperidine;ethane;ethanol
CID 143571293
[4-(piperidin-1-ylmethyl)pyrrolidin-2-yl]methanol
CID 117270876
2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]cyclohexan-1-ol
CID 63009475
cis-(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclopentan-1-ol
CID 10899101

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The IUPAC name of (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol (CID 129404445) is (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol.
What is the SMILES notation for (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The canonical SMILES for (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol is O[C@@H]1C[C@@H]2CC(CN3CCCCC3)C[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The InChIKey is SUPFCBRWWMOFQN-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H27NO2/c17-14-8-12-6-11(7-13(12)9-15(14)18)10-16-4-2-1-3-5-16/h11-15,17-18H,1-10H2/t12-,13-,14+,15+/m0/s1.
What are the key properties of (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol has a molecular weight of 253.39 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol is sourced from PubChem (CID 129404445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).