N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide

C17H21N5O3 — CID 164616192

IUPACN-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)C1CCC(C2)O1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)19-16(23)15-11-8-10-4-5-12(25-10)14(11)20-22(15)13-9-21(24)7-6-18-13/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,19,23)
InChIKeyGRPNWAWPKOWQPW-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.21
Rot. Bonds2

About N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide

N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide (PubChem CID 164616192) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide
PubChem CID164616192
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)C1CCC(C2)O1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)19-16(23)15-11-8-10-4-5-12(25-10)14(11)20-22(15)13-9-21(24)7-6-18-13/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,19,23)
InChIKeyGRPNWAWPKOWQPW-UHFFFAOYSA-N
XLogP1.21
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.21
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-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-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-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide (CID 164616192) is N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide is CC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)C1CCC(C2)O1.
What is the InChIKey of N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide?
The InChIKey is GRPNWAWPKOWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)19-16(23)15-11-8-10-4-5-12(25-10)14(11)20-22(15)13-9-21(24)7-6-18-13/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,19,23).
What are the key properties of N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide?
N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-5-carboxamide is sourced from PubChem (CID 164616192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).