N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide

C17H24N5O2+ — CID 57340851

IUPACN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CNC(=O)c3ccco3)nn1)C2
InChIInChI=1S/C17H23N5O2/c1-22(2)14-5-6-15(22)9-13(8-14)21-11-12(19-20-21)10-18-17(23)16-4-3-7-24-16/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/p+1/t13?,14-,15+
InChIKeyCGLAHZYIMVZESD-GOOCMWNKSA-O
MW330.41 g/mol
LogP1.74
Rot. Bonds4

About N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide

N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide (PubChem CID 57340851) has the molecular formula C17H24N5O2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide
PubChem CID57340851
Molecular FormulaC17H24N5O2+
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC NameN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CNC(=O)c3ccco3)nn1)C2
InChIInChI=1S/C17H23N5O2/c1-22(2)14-5-6-15(22)9-13(8-14)21-11-12(19-20-21)10-18-17(23)16-4-3-7-24-16/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/p+1/t13?,14-,15+
InChIKeyCGLAHZYIMVZESD-GOOCMWNKSA-O
XLogP1.74
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide (CID 57340851) is N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(CNC(=O)c3ccco3)nn1)C2.
What is the InChIKey of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide?
The InChIKey is CGLAHZYIMVZESD-GOOCMWNKSA-O. The full InChI is InChI=1S/C17H23N5O2/c1-22(2)14-5-6-15(22)9-13(8-14)21-11-12(19-20-21)10-18-17(23)16-4-3-7-24-16/h3-4,7,11,13-15H,5-6,8-10H2,1-2H3/p+1/t13?,14-,15+.
What are the key properties of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide?
N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 57340851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).