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

C31H33N5O2 — CID 25388827

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

(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 25388827) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 25388827
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1
• InChI: InChI=1S/C31H33N5O2/c1-38-30-10-6-5-9-26(30)18-32-31(37)28-20-35-16-15-25(28)17-27(35)19-36-21-29(33-34-36)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-14,21,25,27-28H,15-20H2,1H3,(H,32,37)/t25-,27+,28-/m0/s1
• InChIKey: ZEYSUZPLVTUJIL-ITHJLQSDSA-N
• XLogP: 4.65
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 25388827) is (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1.

What is the InChIKey of (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is ZEYSUZPLVTUJIL-ITHJLQSDSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-38-30-10-6-5-9-26(30)18-32-31(37)28-20-35-16-15-25(28)17-27(35)19-36-21-29(33-34-36)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-14,21,25,27-28H,15-20H2,1H3,(H,32,37)/t25-,27+,28-/m0/s1.

What are the key properties of (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 25388827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).