2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid

C31H27N3O6 — CID 121361236

IUPAC2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCCCN2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C31H27N3O6/c1-18-5-8-22-25(15-18)40-26-17-20(33(2)3)7-10-23(26)29(22)21-9-6-19(16-24(21)31(38)39)30(37)32-13-4-14-34-27(35)11-12-28(34)36/h5-12,15-17H,1,4,13-14H2,2-3H3,(H,32,37)(H,38,39)
InChIKeyQVIWADPXPIJLIA-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.26
Rot. Bonds8

About 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid

2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid (PubChem CID 121361236) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
PubChem CID121361236
Molecular FormulaC31H27N3O6
Molecular Weight537.57 g/mol
Exact Mass537.19
IUPAC Name2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCCCN2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C31H27N3O6/c1-18-5-8-22-25(15-18)40-26-17-20(33(2)3)7-10-23(26)29(22)21-9-6-19(16-24(21)31(38)39)30(37)32-13-4-14-34-27(35)11-12-28(34)36/h5-12,15-17H,1,4,13-14H2,2-3H3,(H,32,37)(H,38,39)
InChIKeyQVIWADPXPIJLIA-UHFFFAOYSA-N
XLogP2.26
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
CID 20755942
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 158899104
4-[4-[[[5-[[3-carboxy-2,5-dichloro-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]naphthalene-2-carbonyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716853
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate
CID 156598947
CID 159608068
CID 159608068
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 122413982
5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
CID 138484573
4-[3-(aminoazaniumyl)-10-(dimethylamino)-3H-benzo[c]xanthen-7-yl]-3-carboxybenzoate
CID 123351107
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 5289288
5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
CID 171100374

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid (CID 121361236) is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NCCCN2C(=O)C=CC2=O)cc1C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid?
The InChIKey is QVIWADPXPIJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-18-5-8-22-25(15-18)40-26-17-20(33(2)3)7-10-23(26)29(22)21-9-6-19(16-24(21)31(38)39)30(37)32-13-4-14-34-27(35)11-12-28(34)36/h5-12,15-17H,1,4,13-14H2,2-3H3,(H,32,37)(H,38,39).
What are the key properties of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid?
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid has a molecular weight of 537.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid is sourced from PubChem (CID 121361236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).