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

C16H27N5O2 — CID 11941879

IUPAC(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(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)/t12-,14+,15-/m0/s1
InChIKeyRVGLVQANUUTYOV-CFVMTHIKSA-N
MW321.43 g/mol
LogP0.05
Rot. Bonds6

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

(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11941879) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11941879
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(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)/t12-,14+,15-/m0/s1
InChIKeyRVGLVQANUUTYOV-CFVMTHIKSA-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 (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11941879) is (3R,4S,6R)-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 (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-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)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RVGLVQANUUTYOV-CFVMTHIKSA-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)/t12-,14+,15-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-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 (3R,4S,6R)-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 11941879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).