(3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C26H30N5O4+ — CID 11942554

About (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942554) has the molecular formula C26H30N5O4+ and a molecular weight of 476.56 g/mol. Its IUPAC name is (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 11942554
• Molecular Formula: C26H30N5O4+
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.23
• IUPAC Name: (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1
• InChI: InChI=1S/C26H29N5O4/c1-33-21-5-3-18(4-6-21)23-15-31(29-28-23)13-20-11-19-8-9-30(20)14-22(19)26(32)27-12-17-2-7-24-25(10-17)35-16-34-24/h2-7,10,15,19-20,22H,8-9,11-14,16H2,1H3,(H,27,32)/p+1/t19-,20+,22-/m0/s1
• InChIKey: HGCAIRSKVURRHL-VWPQPMDRSA-O
• XLogP: 1.29
• TPSA: 91.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942554) is (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1.

What is the InChIKey of (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is HGCAIRSKVURRHL-VWPQPMDRSA-O. The full InChI is InChI=1S/C26H29N5O4/c1-33-21-5-3-18(4-6-21)23-15-31(29-28-23)13-20-11-19-8-9-30(20)14-22(19)26(32)27-12-17-2-7-24-25(10-17)35-16-34-24/h2-7,10,15,19-20,22H,8-9,11-14,16H2,1H3,(H,27,32)/p+1/t19-,20+,22-/m0/s1.

What are the key properties of (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

(3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).