1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide

C19H31N6O3+ — CID 11942897

About 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide

1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide (PubChem CID 11942897) has the molecular formula C19H31N6O3+ and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
• PubChem CID: 11942897
• Molecular Formula: C19H31N6O3+
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.25
• IUPAC Name: 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
• SMILES: COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)N2CCC(C(N)=O)CC2)nn1
• InChI: InChI=1S/C19H30N6O3/c1-28-12-15-9-25(22-21-15)10-16-8-14-4-7-24(16)11-17(14)19(27)23-5-2-13(3-6-23)18(20)26/h9,13-14,16-17H,2-8,10-12H2,1H3,(H2,20,26)/p+1/t14-,16+,17-/m0/s1
• InChIKey: HWBJRRCPKRVXPP-UAGQMJEPSA-O
• XLogP: -1.56
• TPSA: 107.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide (CID 11942897) is 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide is COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)N2CCC(C(N)=O)CC2)nn1.

What is the InChIKey of 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

The InChIKey is HWBJRRCPKRVXPP-UAGQMJEPSA-O. The full InChI is InChI=1S/C19H30N6O3/c1-28-12-15-9-25(22-21-15)10-16-8-14-4-7-24(16)11-17(14)19(27)23-5-2-13(3-6-23)18(20)26/h9,13-14,16-17H,2-8,10-12H2,1H3,(H2,20,26)/p+1/t14-,16+,17-/m0/s1.

What are the key properties of 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide?

1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 391.50 g/mol, XLogP of -1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 11942897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).