3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol

C23H27N3O — CID 70758205

IUPAC3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C23H27N3O/c27-13-1-2-19-3-5-20(6-4-19)16-26-17-22-7-8-23(26)18-25(15-22)14-21-9-11-24-12-10-21/h3-6,9-12,22-23,27H,7-8,13-18H2/t22-,23+/m0/s1
InChIKeyYQZGLKTXXATESM-XZOQPEGZSA-N
MW361.49 g/mol
LogP2.52
Rot. Bonds4

About 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 70758205) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID70758205
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1
InChIInChI=1S/C23H27N3O/c27-13-1-2-19-3-5-20(6-4-19)16-26-17-22-7-8-23(26)18-25(15-22)14-21-9-11-24-12-10-21/h3-6,9-12,22-23,27H,7-8,13-18H2/t22-,23+/m0/s1
InChIKeyYQZGLKTXXATESM-XZOQPEGZSA-N
XLogP2.52
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-[(4-imidazol-1-ylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119322
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70750347
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70780001
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95137387
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol (CID 70758205) is 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)cc1.
What is the InChIKey of 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is YQZGLKTXXATESM-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H27N3O/c27-13-1-2-19-3-5-20(6-4-19)16-26-17-22-7-8-23(26)18-25(15-22)14-21-9-11-24-12-10-21/h3-6,9-12,22-23,27H,7-8,13-18H2/t22-,23+/m0/s1.
What are the key properties of 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 361.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 70758205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).