2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide

C16H27N5O2 — CID 70740252

IUPAC2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC(=O)Nc1ccn(C)n1)C2
InChIInChI=1S/C16H27N5O2/c1-19-6-5-15(18-19)17-16(22)12-20-9-13-3-4-14(11-20)21(10-13)7-8-23-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,17,18,22)/t13-,14+/m0/s1
InChIKeyFPFCHYVREFXWEE-UONOGXRCSA-N
MW321.42 g/mol
LogP0.40
Rot. Bonds6

About 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide

2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 70740252) has the molecular formula C16H27N5O2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID70740252
Molecular FormulaC16H27N5O2
Molecular Weight321.42 g/mol
Exact Mass321.22
IUPAC Name2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC(=O)Nc1ccn(C)n1)C2
InChIInChI=1S/C16H27N5O2/c1-19-6-5-15(18-19)17-16(22)12-20-9-13-3-4-14(11-20)21(10-13)7-8-23-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,17,18,22)/t13-,14+/m0/s1
InChIKeyFPFCHYVREFXWEE-UONOGXRCSA-N
XLogP0.40
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide (CID 70740252) is 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide is COCCN1C[C@H]2CC[C@@H]1CN(CC(=O)Nc1ccn(C)n1)C2.
What is the InChIKey of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is FPFCHYVREFXWEE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-19-6-5-15(18-19)17-16(22)12-20-9-13-3-4-14(11-20)21(10-13)7-8-23-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,17,18,22)/t13-,14+/m0/s1.
What are the key properties of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide?
2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 321.42 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 70740252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).