(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C21H29N3O2 — CID 72905876

IUPAC(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1cc2c(cc1[C@@H]1CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]31)OCO2
InChIInChI=1S/C21H29N3O2/c1-2-18-19(26-13-25-18)11-15(1)17-12-24(16-3-7-22-8-4-16)20-14-5-9-23(10-6-14)21(17)20/h1-2,11,14,16-17,20-22H,3-10,12-13H2/t17-,20+,21+/m0/s1
InChIKeyGWNGMTQVEDNSDP-IOMROCGXSA-N
MW355.48 g/mol
LogP2.03
Rot. Bonds2

About (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72905876) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72905876
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1cc2c(cc1[C@@H]1CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]31)OCO2
InChIInChI=1S/C21H29N3O2/c1-2-18-19(26-13-25-18)11-15(1)17-12-24(16-3-7-22-8-4-16)20-14-5-9-23(10-6-14)21(17)20/h1-2,11,14,16-17,20-22H,3-10,12-13H2/t17-,20+,21+/m0/s1
InChIKeyGWNGMTQVEDNSDP-IOMROCGXSA-N
XLogP2.03
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133110421
(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72885168
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72934422
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 133127913
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133127790
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
CID 133123326

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72905876) is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is c1cc2c(cc1[C@@H]1CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]31)OCO2.
What is the InChIKey of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is GWNGMTQVEDNSDP-IOMROCGXSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-2-18-19(26-13-25-18)11-15(1)17-12-24(16-3-7-22-8-4-16)20-14-5-9-23(10-6-14)21(17)20/h1-2,11,14,16-17,20-22H,3-10,12-13H2/t17-,20+,21+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 355.48 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72905876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).