[(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C28H41N6O3+ — CID 11939853

About [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 11939853) has the molecular formula C28H41N6O3+ and a molecular weight of 509.68 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 11939853
• Molecular Formula: C28H41N6O3+
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.32
• IUPAC Name: [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(C3(O)CCCCC3)nn2)CC1
• InChI: InChI=1S/C28H40N6O3/c1-37-25-8-4-3-7-24(25)31-13-15-32(16-14-31)27(35)23-19-33-12-9-21(23)17-22(33)18-34-20-26(29-30-34)28(36)10-5-2-6-11-28/h3-4,7-8,20-23,36H,2,5-6,9-19H2,1H3/p+1/t21-,22+,23-/m0/s1
• InChIKey: VQDLIFKHXIPIJW-ZRBLBEILSA-O
• XLogP: 1.08
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 11939853) is [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(C3(O)CCCCC3)nn2)CC1.

What is the InChIKey of [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is VQDLIFKHXIPIJW-ZRBLBEILSA-O. The full InChI is InChI=1S/C28H40N6O3/c1-37-25-8-4-3-7-24(25)31-13-15-32(16-14-31)27(35)23-19-33-12-9-21(23)17-22(33)18-34-20-26(29-30-34)28(36)10-5-2-6-11-28/h3-4,7-8,20-23,36H,2,5-6,9-19H2,1H3/p+1/t21-,22+,23-/m0/s1.

What are the key properties of [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

[(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 509.68 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11939853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).