N-(1-bicyclo[2.2.2]octanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C21H25N5O3 — CID 164611580

IUPACN-(1-bicyclo[2.2.2]octanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(NC12CCC(CC1)CC2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1
InChIInChI=1S/C21H25N5O3/c27-20(23-21-6-3-13(4-7-21)5-8-21)18-15-11-14-1-2-16(29-14)19(15)26(24-18)17-12-25(28)10-9-22-17/h9-10,12-14,16H,1-8,11H2,(H,23,27)
InChIKeyJQQCJRADEDHJOH-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.13
Rot. Bonds3

About N-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-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 164611580) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.2]octanyl)-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 NameN-(1-bicyclo[2.2.2]octanyl)-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 CID164611580
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-(1-bicyclo[2.2.2]octanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(NC12CCC(CC1)CC2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1
InChIInChI=1S/C21H25N5O3/c27-20(23-21-6-3-13(4-7-21)5-8-21)18-15-11-14-1-2-16(29-14)19(15)26(24-18)17-12-25(28)10-9-22-17/h9-10,12-14,16H,1-8,11H2,(H,23,27)
InChIKeyJQQCJRADEDHJOH-UHFFFAOYSA-N
XLogP2.13
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-bicyclo[2.2.2]octanyl)-3-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-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 164611580) is N-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-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[2.2.2]octanyl)-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(NC12CCC(CC1)CC2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1.
What is the InChIKey of N-(1-bicyclo[2.2.2]octanyl)-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 JQQCJRADEDHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-20(23-21-6-3-13(4-7-21)5-8-21)18-15-11-14-1-2-16(29-14)19(15)26(24-18)17-12-25(28)10-9-22-17/h9-10,12-14,16H,1-8,11H2,(H,23,27).
What are the key properties of N-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-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 395.46 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.2]octanyl)-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 164611580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).