(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C17H23N3O2 — CID 133111139

IUPAC(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C17H23N3O2/c1-13(21)19-10-15-7-8-16(12-19)20(11-15)17(22)18-9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyNHMUKPUQIIGLOZ-CVEARBPZSA-N
MW301.39 g/mol
LogP1.84
Rot. Bonds2

About (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 133111139) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID133111139
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C17H23N3O2/c1-13(21)19-10-15-7-8-16(12-19)20(11-15)17(22)18-9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyNHMUKPUQIIGLOZ-CVEARBPZSA-N
XLogP1.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133127043
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
CID 74234424
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
N-benzyl-3-(4-benzylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139846
N-benzyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 103876130
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 133111139) is (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is NHMUKPUQIIGLOZ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(21)19-10-15-7-8-16(12-19)20(11-15)17(22)18-9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,18,22)/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 133111139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).