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

C19H27N3O2 — CID 133132329

IUPACoxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(C1CCOCC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C19H27N3O2/c23-19(17-5-9-24-10-6-17)22-13-16-1-2-18(22)14-21(12-16)11-15-3-7-20-8-4-15/h3-4,7-8,16-18H,1-2,5-6,9-14H2/t16-,18+/m1/s1
InChIKeyWXHMAXITZUOBKR-AEFFLSMTSA-N
MW329.44 g/mol
LogP1.93
Rot. Bonds3

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

oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133132329) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133132329
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nameoxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(C1CCOCC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C19H27N3O2/c23-19(17-5-9-24-10-6-17)22-13-16-1-2-18(22)14-21(12-16)11-15-3-7-20-8-4-15/h3-4,7-8,16-18H,1-2,5-6,9-14H2/t16-,18+/m1/s1
InChIKeyWXHMAXITZUOBKR-AEFFLSMTSA-N
XLogP1.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70783080
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(oxan-4-yl)methanone
CID 72872464
2-butoxy-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70776201
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 133114285
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70762773
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70765917
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133132329) is oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(C1CCOCC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccncc1)C2.
What is the InChIKey of oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is WXHMAXITZUOBKR-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19(17-5-9-24-10-6-17)22-13-16-1-2-18(22)14-21(12-16)11-15-3-7-20-8-4-15/h3-4,7-8,16-18H,1-2,5-6,9-14H2/t16-,18+/m1/s1.
What are the key properties of oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 329.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).