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

C26H31N5O3 — CID 162885826

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

(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162885826) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 162885826
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1
• InChI: InChI=1S/C26H31N5O3/c1-33-25-10-6-5-7-20(25)14-27-26(32)24-17-30-12-11-19(24)13-22(30)16-31-15-21(28-29-31)18-34-23-8-3-2-4-9-23/h2-10,15,19,22,24H,11-14,16-18H2,1H3,(H,27,32)/t19-,22+,24+/m0/s1
• InChIKey: VKIUGXHPSPSGGL-BPUDTRNYSA-N
• XLogP: 2.89
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162885826) is (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

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

The canonical SMILES for (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1.

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

The InChIKey is VKIUGXHPSPSGGL-BPUDTRNYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-33-25-10-6-5-7-20(25)14-27-26(32)24-17-30-12-11-19(24)13-22(30)16-31-15-21(28-29-31)18-34-23-8-3-2-4-9-23/h2-10,15,19,22,24H,11-14,16-18H2,1H3,(H,27,32)/t19-,22+,24+/m0/s1.

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

(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162885826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).