2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid

C32H29N3O8 — CID 58613129

IUPAC2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1cc(C(=O)N2CCCC2C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O
InChIInChI=1S/C32H29N3O8/c1-33(2)19-10-12-22-26(17-19)42-25-8-4-3-6-21(25)29(22)23-16-18(9-11-20(23)31(39)40)30(38)34-15-5-7-24(34)32(41)43-35-27(36)13-14-28(35)37/h3,6,8-12,16-17,24H,4-5,7,13-15H2,1-2H3,(H,39,40)
InChIKeyHZDWKTGOYIYSIE-UHFFFAOYSA-N
MW583.60 g/mol
LogP3.70
Rot. Bonds6

About 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid

2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid (PubChem CID 58613129) has the molecular formula C32H29N3O8 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
PubChem CID58613129
Molecular FormulaC32H29N3O8
Molecular Weight583.60 g/mol
Exact Mass583.20
IUPAC Name2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
SMILESCN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1cc(C(=O)N2CCCC2C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O
InChIInChI=1S/C32H29N3O8/c1-33(2)19-10-12-22-26(17-19)42-25-8-4-3-6-21(25)29(22)23-16-18(9-11-20(23)31(39)40)30(38)34-15-5-7-24(34)32(41)43-35-27(36)13-14-28(35)37/h3,6,8-12,16-17,24H,4-5,7,13-15H2,1-2H3,(H,39,40)
InChIKeyHZDWKTGOYIYSIE-UHFFFAOYSA-N
XLogP3.70
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
CID 11685948
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
CID 123285808
5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
CID 126748251
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate
CID 15538845
[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium
CID 101147250
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 143553304
[4-(dimethylamino)phenyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 110744503
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid (CID 58613129) is 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid is CN(C)c1ccc2c(c1)OC1=CCC=CC1=C2c1cc(C(=O)N2CCCC2C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O.
What is the InChIKey of 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is HZDWKTGOYIYSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O8/c1-33(2)19-10-12-22-26(17-19)42-25-8-4-3-6-21(25)29(22)23-16-18(9-11-20(23)31(39)40)30(38)34-15-5-7-24(34)32(41)43-35-27(36)13-14-28(35)37/h3,6,8-12,16-17,24H,4-5,7,13-15H2,1-2H3,(H,39,40).
What are the key properties of 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid?
2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 583.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 58613129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).