(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol

C22H26N4O3 — CID 118725586

IUPAC(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](Cc2cn(Cc3ccccc3)nn2)NC[C@H]1O
InChIInChI=1S/C22H26N4O3/c27-20-12-23-19(22(21(20)28)29-15-17-9-5-2-6-10-17)11-18-14-26(25-24-18)13-16-7-3-1-4-8-16/h1-10,14,19-23,27-28H,11-13,15H2/t19-,20-,21+,22+/m1/s1
InChIKeyFWALHHYNWMBMJI-CZYKHXBRSA-N
MW394.48 g/mol
LogP1.15
Rot. Bonds7

About (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol

(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol (PubChem CID 118725586) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol
PubChem CID118725586
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](Cc2cn(Cc3ccccc3)nn2)NC[C@H]1O
InChIInChI=1S/C22H26N4O3/c27-20-12-23-19(22(21(20)28)29-15-17-9-5-2-6-10-17)11-18-14-26(25-24-18)13-16-7-3-1-4-8-16/h1-10,14,19-23,27-28H,11-13,15H2/t19-,20-,21+,22+/m1/s1
InChIKeyFWALHHYNWMBMJI-CZYKHXBRSA-N
XLogP1.15
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol?
The IUPAC name of (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol (CID 118725586) is (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol.
What is the SMILES notation for (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol?
The canonical SMILES for (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol is O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](Cc2cn(Cc3ccccc3)nn2)NC[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol?
The InChIKey is FWALHHYNWMBMJI-CZYKHXBRSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-20-12-23-19(22(21(20)28)29-15-17-9-5-2-6-10-17)11-18-14-26(25-24-18)13-16-7-3-1-4-8-16/h1-10,14,19-23,27-28H,11-13,15H2/t19-,20-,21+,22+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol?
(3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol has a molecular weight of 394.48 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-[(1-benzyltriazol-4-yl)methyl]-5-phenylmethoxypiperidine-3,4-diol is sourced from PubChem (CID 118725586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).