1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone

C21H32N4O — CID 133134991

IUPAC1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)Cc1ccccn1)C2
InChIInChI=1S/C21H32N4O/c1-17(2)9-11-24-12-18-7-8-20(24)15-25(13-18)21(26)16-23(3)14-19-6-4-5-10-22-19/h4-6,9-10,18,20H,7-8,11-16H2,1-3H3/t18-,20-/m0/s1
InChIKeyKUBODVBSTKUABO-ICSRJNTNSA-N
MW356.51 g/mol
LogP2.40
Rot. Bonds6

About 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone

1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone (PubChem CID 133134991) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
PubChem CID133134991
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)Cc1ccccn1)C2
InChIInChI=1S/C21H32N4O/c1-17(2)9-11-24-12-18-7-8-20(24)15-25(13-18)21(26)16-23(3)14-19-6-4-5-10-22-19/h4-6,9-10,18,20H,7-8,11-16H2,1-3H3/t18-,20-/m0/s1
InChIKeyKUBODVBSTKUABO-ICSRJNTNSA-N
XLogP2.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72916775
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 70723407
1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 125162266
1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70772137
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
CID 70735010
2,3-dihydro-1H-inden-5-yl-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72855146
2-[methyl(pyridin-2-ylmethyl)amino]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 118772022
1-cyclohexyl-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 104750407
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 155542360
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72913773
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 110141151

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The IUPAC name of 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) is 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone is CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)Cc1ccccn1)C2.
What is the InChIKey of 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The InChIKey is KUBODVBSTKUABO-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H32N4O/c1-17(2)9-11-24-12-18-7-8-20(24)15-25(13-18)21(26)16-23(3)14-19-6-4-5-10-22-19/h4-6,9-10,18,20H,7-8,11-16H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone has a molecular weight of 356.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 133134991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).