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

C17H28N6O2 — CID 72938826

IUPACN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)n[nH]1
InChIInChI=1S/C17H28N6O2/c1-12-18-15(20-19-12)6-7-16(24)23-9-13-4-5-14(23)10-22(8-13)11-17(25)21(2)3/h13-14H,4-11H2,1-3H3,(H,18,19,20)/t13-,14+/m0/s1
InChIKeyJMSCCOYMVIRNNW-UONOGXRCSA-N
MW348.45 g/mol
LogP0.06
Rot. Bonds5

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

N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (PubChem CID 72938826) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
PubChem CID72938826
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC NameN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)n[nH]1
InChIInChI=1S/C17H28N6O2/c1-12-18-15(20-19-12)6-7-16(24)23-9-13-4-5-14(23)10-22(8-13)11-17(25)21(2)3/h13-14H,4-11H2,1-3H3,(H,18,19,20)/t13-,14+/m0/s1
InChIKeyJMSCCOYMVIRNNW-UONOGXRCSA-N
XLogP0.06
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (CID 72938826) is N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is Cc1nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)n[nH]1.
What is the InChIKey of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The InChIKey is JMSCCOYMVIRNNW-UONOGXRCSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-12-18-15(20-19-12)6-7-16(24)23-9-13-4-5-14(23)10-22(8-13)11-17(25)21(2)3/h13-14H,4-11H2,1-3H3,(H,18,19,20)/t13-,14+/m0/s1.
What are the key properties of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is sourced from PubChem (CID 72938826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).