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

C24H35N3O2 — CID 133110421

IUPAC(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCCN1CCC(N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)CC1
InChIInChI=1S/C24H35N3O2/c1-2-9-25-10-7-19(8-11-25)27-15-20(18-3-4-21-22(14-18)29-16-28-21)24-23(27)17-5-12-26(24)13-6-17/h3-4,14,17,19-20,23-24H,2,5-13,15-16H2,1H3/t20-,23+,24+/m1/s1
InChIKeyAOTVWDBMGJVQHU-QDSKXPNFSA-N
MW397.56 g/mol
LogP3.15
Rot. Bonds4

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

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133110421) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133110421
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCCN1CCC(N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)CC1
InChIInChI=1S/C24H35N3O2/c1-2-9-25-10-7-19(8-11-25)27-15-20(18-3-4-21-22(14-18)29-16-28-21)24-23(27)17-5-12-26(24)13-6-17/h3-4,14,17,19-20,23-24H,2,5-13,15-16H2,1H3/t20-,23+,24+/m1/s1
InChIKeyAOTVWDBMGJVQHU-QDSKXPNFSA-N
XLogP3.15
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
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)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133122620
(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
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72857967
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133138494
2,2-dimethylpropyl (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 133114024
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (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) is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is CCCN1CCC(N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)CC1.
What is the InChIKey of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is AOTVWDBMGJVQHU-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-2-9-25-10-7-19(8-11-25)27-15-20(18-3-4-21-22(14-18)29-16-28-21)24-23(27)17-5-12-26(24)13-6-17/h3-4,14,17,19-20,23-24H,2,5-13,15-16H2,1H3/t20-,23+,24+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 397.56 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133110421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).