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

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

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

Launch Full Analysis

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).