3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide

C33H25N8O3+ — CID 174331967

IUPAC3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc(C(N)=O)cc2nc(-[n+]3cc4c(-c5cc(C(N)=O)cc6nccnc56)cccc4[nH]3)cnc12
InChIInChI=1S/C33H24N8O3/c1-16-6-7-27(42)17(2)29(16)22-11-19(33(35)44)13-26-31(22)38-14-28(39-26)41-15-23-20(4-3-5-24(23)40-41)21-10-18(32(34)43)12-25-30(21)37-9-8-36-25/h3-15H,1-2H3,(H5,34,35,42,43,44)/p+1
InChIKeyFGVQVBJUMOJKQW-UHFFFAOYSA-O
MW581.62 g/mol
LogP4.19
Rot. Bonds5

About 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide

3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide (PubChem CID 174331967) has the molecular formula C33H25N8O3+ and a molecular weight of 581.62 g/mol. Its IUPAC name is 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide
PubChem CID174331967
Molecular FormulaC33H25N8O3+
Molecular Weight581.62 g/mol
Exact Mass581.20
IUPAC Name3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc(C(N)=O)cc2nc(-[n+]3cc4c(-c5cc(C(N)=O)cc6nccnc56)cccc4[nH]3)cnc12
InChIInChI=1S/C33H24N8O3/c1-16-6-7-27(42)17(2)29(16)22-11-19(33(35)44)13-26-31(22)38-14-28(39-26)41-15-23-20(4-3-5-24(23)40-41)21-10-18(32(34)43)12-25-30(21)37-9-8-36-25/h3-15H,1-2H3,(H5,34,35,42,43,44)/p+1
InChIKeyFGVQVBJUMOJKQW-UHFFFAOYSA-O
XLogP4.19
TPSA177.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide (CID 174331967) is 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide is Cc1ccc(O)c(C)c1-c1cc(C(N)=O)cc2nc(-[n+]3cc4c(-c5cc(C(N)=O)cc6nccnc56)cccc4[nH]3)cnc12.
What is the InChIKey of 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide?
The InChIKey is FGVQVBJUMOJKQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H24N8O3/c1-16-6-7-27(42)17(2)29(16)22-11-19(33(35)44)13-26-31(22)38-14-28(39-26)41-15-23-20(4-3-5-24(23)40-41)21-10-18(32(34)43)12-25-30(21)37-9-8-36-25/h3-15H,1-2H3,(H5,34,35,42,43,44)/p+1.
What are the key properties of 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide?
3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-carbamoylquinoxalin-5-yl)-1H-indazol-2-ium-2-yl]-8-(3-hydroxy-2,6-dimethylphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 174331967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).