(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H33N5O — CID 11942647

About (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942647) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 11942647
• Molecular Formula: C24H33N5O
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.27
• IUPAC Name: (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NC3CC3)nn2)cc1
• InChI: InChI=1S/C24H33N5O/c1-24(2,3)18-6-4-16(5-7-18)22-15-29(27-26-22)13-20-12-17-10-11-28(20)14-21(17)23(30)25-19-8-9-19/h4-7,15,17,19-21H,8-14H2,1-3H3,(H,25,30)/t17-,20+,21-/m0/s1
• InChIKey: JWMPKVTVDWZPQJ-WMQCIHAUSA-N
• XLogP: 3.23
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942647) is (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NC3CC3)nn2)cc1.

What is the InChIKey of (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is JWMPKVTVDWZPQJ-WMQCIHAUSA-N. The full InChI is InChI=1S/C24H33N5O/c1-24(2,3)18-6-4-16(5-7-18)22-15-29(27-26-22)13-20-12-17-10-11-28(20)14-21(17)23(30)25-19-8-9-19/h4-7,15,17,19-21H,8-14H2,1-3H3,(H,25,30)/t17-,20+,21-/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).