N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

C22H21N3O4 — CID 67777839

IUPACN-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(C(C)(C)O)ccc3o2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C22H21N3O4/c1-13-20(24-17-6-4-5-7-18(17)25(13)28)21(26)23-12-16-11-14-10-15(22(2,3)27)8-9-19(14)29-16/h4-11,27H,12H2,1-3H3,(H,23,26)
InChIKeyOUZWKAWUGXHCRU-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.08
Rot. Bonds4

About N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide

N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (PubChem CID 67777839) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
PubChem CID67777839
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(C(C)(C)O)ccc3o2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C22H21N3O4/c1-13-20(24-17-6-4-5-7-18(17)25(13)28)21(26)23-12-16-11-14-10-15(22(2,3)27)8-9-19(14)29-16/h4-11,27H,12H2,1-3H3,(H,23,26)
InChIKeyOUZWKAWUGXHCRU-UHFFFAOYSA-N
XLogP3.08
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-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-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The IUPAC name of N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide (CID 67777839) is N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide.
What is the SMILES notation for N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The canonical SMILES for N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is Cc1c(C(=O)NCc2cc3cc(C(C)(C)O)ccc3o2)nc2ccccc2[n+]1[O-].
What is the InChIKey of N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
The InChIKey is OUZWKAWUGXHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-20(24-17-6-4-5-7-18(17)25(13)28)21(26)23-12-16-11-14-10-15(22(2,3)27)8-9-19(14)29-16/h4-11,27H,12H2,1-3H3,(H,23,26).
What are the key properties of N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide?
N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-hydroxypropan-2-yl)-1-benzofuran-2-yl]methyl]-3-methyl-4-oxidoquinoxalin-4-ium-2-carboxamide is sourced from PubChem (CID 67777839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).