N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C18H19N5O3 — CID 164609298

About N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 164609298) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• PubChem CID: 164609298
• Molecular Formula: C18H19N5O3
• Molecular Weight: 353.38 g/mol
• Exact Mass: 353.15
• IUPAC Name: N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• SMILES: O=C(NC12CC(C1)C2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1
• InChI: InChI=1S/C18H19N5O3/c24-17(20-18-6-10(7-18)8-18)15-12-5-11-1-2-13(26-11)16(12)23(21-15)14-9-22(25)4-3-19-14/h3-4,9-11,13H,1-2,5-8H2,(H,20,24)
• InChIKey: RGCTUECVSKBGTR-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.38
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 164609298) is N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is O=C(NC12CC(C1)C2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1.

What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The InChIKey is RGCTUECVSKBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-17(20-18-6-10(7-18)8-18)15-12-5-11-1-2-13(26-11)16(12)23(21-15)14-9-22(25)4-3-19-14/h3-4,9-11,13H,1-2,5-8H2,(H,20,24).

What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bicyclo[1.1.1]pentanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 164609298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).