7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid

C21H15ClN6O6 — CID 18008920

IUPAC7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClN6O6/c22-13-5-14-15(26-17(20(32)33)18(29)27-14)6-16(13)28-8-12(24-9-28)7-23-21(34)25-11-3-1-10(2-4-11)19(30)31/h1-6,8-9H,7H2,(H,27,29)(H,30,31)(H,32,33)(H2,23,25,34)
InChIKeyKNQBBRDIUGZDHW-UHFFFAOYSA-N
MW482.84 g/mol
LogP2.48
Rot. Bonds6

About 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid

7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 18008920) has the molecular formula C21H15ClN6O6 and a molecular weight of 482.84 g/mol. Its IUPAC name is 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID18008920
Molecular FormulaC21H15ClN6O6
Molecular Weight482.84 g/mol
Exact Mass482.07
IUPAC Name7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClN6O6/c22-13-5-14-15(26-17(20(32)33)18(29)27-14)6-16(13)28-8-12(24-9-28)7-23-21(34)25-11-3-1-10(2-4-11)19(30)31/h1-6,8-9H,7H2,(H,27,29)(H,30,31)(H,32,33)(H2,23,25,34)
InChIKeyKNQBBRDIUGZDHW-UHFFFAOYSA-N
XLogP2.48
TPSA179.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.84
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 18008920) is 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid is O=C(NCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is KNQBBRDIUGZDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O6/c22-13-5-14-15(26-17(20(32)33)18(29)27-14)6-16(13)28-8-12(24-9-28)7-23-21(34)25-11-3-1-10(2-4-11)19(30)31/h1-6,8-9H,7H2,(H,27,29)(H,30,31)(H,32,33)(H2,23,25,34).
What are the key properties of 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 482.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-6-chloro-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18008920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).