6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide

C16H27N5O2 — CID 73148476

IUPAC6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)C1CN2CCC1CC2Cn1cc(CCO)nn1
InChIInChI=1S/C16H27N5O2/c1-11(2)17-16(23)15-10-20-5-3-12(15)7-14(20)9-21-8-13(4-6-22)18-19-21/h8,11-12,14-15,22H,3-7,9-10H2,1-2H3,(H,17,23)
InChIKeyRVGLVQANUUTYOV-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.05
Rot. Bonds6

About 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73148476) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73148476
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)C1CN2CCC1CC2Cn1cc(CCO)nn1
InChIInChI=1S/C16H27N5O2/c1-11(2)17-16(23)15-10-20-5-3-12(15)7-14(20)9-21-8-13(4-6-22)18-19-21/h8,11-12,14-15,22H,3-7,9-10H2,1-2H3,(H,17,23)
InChIKeyRVGLVQANUUTYOV-UHFFFAOYSA-N
XLogP0.05
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73148476) is 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)NC(=O)C1CN2CCC1CC2Cn1cc(CCO)nn1.
What is the InChIKey of 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RVGLVQANUUTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11(2)17-16(23)15-10-20-5-3-12(15)7-14(20)9-21-8-13(4-6-22)18-19-21/h8,11-12,14-15,22H,3-7,9-10H2,1-2H3,(H,17,23).
What are the key properties of 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73148476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).