1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H23N3O3 — CID 70783080

IUPAC1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C21H23N3O3/c25-21(17-2-4-19-20(9-17)27-14-26-19)24-12-16-1-3-18(24)13-23(11-16)10-15-5-7-22-8-6-15/h2,4-9,16,18H,1,3,10-14H2/t16-,18+/m0/s1
InChIKeyWUEVELYFCWGWIU-FUHWJXTLSA-N
MW365.43 g/mol
LogP2.55
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70783080) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70783080
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C21H23N3O3/c25-21(17-2-4-19-20(9-17)27-14-26-19)24-12-16-1-3-18(24)13-23(11-16)10-15-5-7-22-8-6-15/h2,4-9,16,18H,1,3,10-14H2/t16-,18+/m0/s1
InChIKeyWUEVELYFCWGWIU-FUHWJXTLSA-N
XLogP2.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70765917
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 169415673
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 90512943
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
(4-hydroxy-3-methylphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731938
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70762773
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70783080) is 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1CN(Cc1ccncc1)C2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is WUEVELYFCWGWIU-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(17-2-4-19-20(9-17)27-14-26-19)24-12-16-1-3-18(24)13-23(11-16)10-15-5-7-22-8-6-15/h2,4-9,16,18H,1,3,10-14H2/t16-,18+/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70783080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).