(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C25H32N2O3 — CID 28960369

IUPAC(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c28-24-22(26-16-20-9-5-2-6-10-20)21-17-29-25(30-21)23(24)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,19,21-26,28H,11-17H2/t21-,22-,23-,24+,25-/m1/s1
InChIKeyVLCYTNCQOKSFGG-UUFXTFJOSA-N
MW408.54 g/mol
LogP2.58
Rot. Bonds6

About (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960369) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960369
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c28-24-22(26-16-20-9-5-2-6-10-20)21-17-29-25(30-21)23(24)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,19,21-26,28H,11-17H2/t21-,22-,23-,24+,25-/m1/s1
InChIKeyVLCYTNCQOKSFGG-UUFXTFJOSA-N
XLogP2.58
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960369) is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is VLCYTNCQOKSFGG-UUFXTFJOSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-24-22(26-16-20-9-5-2-6-10-20)21-17-29-25(30-21)23(24)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,19,21-26,28H,11-17H2/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 408.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(4-benzylpiperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).