[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone

C22H27N5O — CID 70707917

IUPAC[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2
InChIInChI=1S/C22H27N5O/c1-16(2)7-10-26-13-17-3-4-20(26)15-27(14-17)22(28)19-11-24-21(25-12-19)18-5-8-23-9-6-18/h5-9,11-12,17,20H,3-4,10,13-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCXVASDIBEGADJW-YLJYHZDGSA-N
MW377.49 g/mol
LogP3.04
Rot. Bonds4

About [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone

[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone (PubChem CID 70707917) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
PubChem CID70707917
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2
InChIInChI=1S/C22H27N5O/c1-16(2)7-10-26-13-17-3-4-20(26)15-27(14-17)22(28)19-11-24-21(25-12-19)18-5-8-23-9-6-18/h5-9,11-12,17,20H,3-4,10,13-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCXVASDIBEGADJW-YLJYHZDGSA-N
XLogP3.04
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 133138775
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 72915231
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70734852
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 133130816
[(1R,5R)-6-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72850049
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 133131953
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 133134991
(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70727283

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone (CID 70707917) is [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(-c3ccncc3)nc1)C2.
What is the InChIKey of [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The InChIKey is CXVASDIBEGADJW-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16(2)7-10-26-13-17-3-4-20(26)15-27(14-17)22(28)19-11-24-21(25-12-19)18-5-8-23-9-6-18/h5-9,11-12,17,20H,3-4,10,13-15H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70707917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).