(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C23H26N6O — CID 44716289

IUPAC(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNc1cccc(-c2cn(C[C@H]3CC4CCN3C[C@@H]4C(=O)Nc3ccccc3)nn2)c1
InChIInChI=1S/C23H26N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h1-8,11,15-16,20-21H,9-10,12-14,24H2,(H,25,30)/t16?,20-,21+/m1/s1
InChIKeyLSYVPABZQHGDMF-XHEPWMPHSA-N
MW402.50 g/mol
LogP2.88
Rot. Bonds5

About (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716289) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716289
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNc1cccc(-c2cn(C[C@H]3CC4CCN3C[C@@H]4C(=O)Nc3ccccc3)nn2)c1
InChIInChI=1S/C23H26N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h1-8,11,15-16,20-21H,9-10,12-14,24H2,(H,25,30)/t16?,20-,21+/m1/s1
InChIKeyLSYVPABZQHGDMF-XHEPWMPHSA-N
XLogP2.88
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716289) is (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is Nc1cccc(-c2cn(C[C@H]3CC4CCN3C[C@@H]4C(=O)Nc3ccccc3)nn2)c1.
What is the InChIKey of (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is LSYVPABZQHGDMF-XHEPWMPHSA-N. The full InChI is InChI=1S/C23H26N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h1-8,11,15-16,20-21H,9-10,12-14,24H2,(H,25,30)/t16?,20-,21+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).