2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid

C27H19N3O9 — CID 160884186

IUPAC2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)COC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C27H19N3O9/c28-14-2-5-17-21(10-14)38-22-11-15(29)3-6-18(22)25(17)16-4-1-13(9-19(16)26(34)35)20(31)12-37-27(36)39-30-23(32)7-8-24(30)33/h1-6,9-11,28H,7-8,12,29H2,(H,34,35)/b28-14+
InChIKeySNKNUUQUUVDZMN-CCVNUDIWSA-N
MW529.46 g/mol
LogP3.36
Rot. Bonds6

About 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid

2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid (PubChem CID 160884186) has the molecular formula C27H19N3O9 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
PubChem CID160884186
Molecular FormulaC27H19N3O9
Molecular Weight529.46 g/mol
Exact Mass529.11
IUPAC Name2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)COC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C27H19N3O9/c28-14-2-5-17-21(10-14)38-22-11-15(29)3-6-18(22)25(17)16-4-1-13(9-19(16)26(34)35)20(31)12-37-27(36)39-30-23(32)7-8-24(30)33/h1-6,9-11,28H,7-8,12,29H2,(H,34,35)/b28-14+
InChIKeySNKNUUQUUVDZMN-CCVNUDIWSA-N
XLogP3.36
TPSA190.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401
5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
CID 159118065
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 86291510
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid (CID 160884186) is 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)COC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The InChIKey is SNKNUUQUUVDZMN-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H19N3O9/c28-14-2-5-17-21(10-14)38-22-11-15(29)3-6-18(22)25(17)16-4-1-13(9-19(16)26(34)35)20(31)12-37-27(36)39-30-23(32)7-8-24(30)33/h1-6,9-11,28H,7-8,12,29H2,(H,34,35)/b28-14+.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid has a molecular weight of 529.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid is sourced from PubChem (CID 160884186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).