1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C17H22N2O2S — CID 72918369

IUPAC1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C17H22N2O2S/c1-13(21)18-9-14-4-5-15(11-18)19(10-14)12-17-7-6-16(22-17)3-2-8-20/h6-7,14-15,20H,4-5,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyGJGQHKYLEBGAPP-LSDHHAIUSA-N
MW318.44 g/mol
LogP1.53
Rot. Bonds2

About 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 72918369) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID72918369
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C17H22N2O2S/c1-13(21)18-9-14-4-5-15(11-18)19(10-14)12-17-7-6-16(22-17)3-2-8-20/h6-7,14-15,20H,4-5,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyGJGQHKYLEBGAPP-LSDHHAIUSA-N
XLogP1.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 72918369) is 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)s1)C2.
What is the InChIKey of 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is GJGQHKYLEBGAPP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13(21)18-9-14-4-5-15(11-18)19(10-14)12-17-7-6-16(22-17)3-2-8-20/h6-7,14-15,20H,4-5,8-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 318.44 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 72918369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).