N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

C17H28N6O2 — CID 133131105

IUPACN,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C17H28N6O2/c1-20(2)17(25)11-21-8-14-5-6-15(10-21)23(9-14)16(24)4-3-7-22-13-18-12-19-22/h12-15H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyKLYAJMYOGGELPQ-CABCVRRESA-N
MW348.45 g/mol
LogP0.07
Rot. Bonds6

About N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (PubChem CID 133131105) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
PubChem CID133131105
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC NameN,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C17H28N6O2/c1-20(2)17(25)11-21-8-14-5-6-15(10-21)23(9-14)16(24)4-3-7-22-13-18-12-19-22/h12-15H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyKLYAJMYOGGELPQ-CABCVRRESA-N
XLogP0.07
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide with MolForge

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Related Compounds

(1R*,5R*)-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122957
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133132235
N,N-dimethyl-2-[(1S,5R)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72840121
N,N-dimethyl-2-[(1S,5R)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72845745
(1R,5R)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72933673
3,7-dimethyl-11-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecane
CID 56746751
1-[2-(Azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 46957327
N-(2-oxoazepan-3-yl)-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53593366
1-(4-Acetylpiperazin-1-yl)-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 53612649
1-[3-Methyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]pyrrolidin-2-one
CID 56801602
2-(Azepan-1-yl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 60312264
1-[5-(Aminomethyl)-2-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 64020983

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (CID 133131105) is N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is CN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2.
What is the InChIKey of N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The InChIKey is KLYAJMYOGGELPQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N6O2/c1-20(2)17(25)11-21-8-14-5-6-15(10-21)23(9-14)16(24)4-3-7-22-13-18-12-19-22/h12-15H,3-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1R,5S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is sourced from PubChem (CID 133131105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).