3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate

C38H28F3N3O10 — CID 22114783

IUPAC3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)NC(=O)CC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(CN3C(=O)c4ccccc4C3=O)ccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H27N3O8.C2HF3O2/c1-19-14-22(33(43)37-29(40)17-30(41)42)15-20(2)32(19)47-36(46)31-25-10-6-7-11-27(25)38(3)28-16-21(12-13-26(28)31)18-39-34(44)23-8-4-5-9-24(23)35(39)45;3-2(4,5)1(6)7/h4-16H,17-18H2,1-3H3,(H-,37,40,41,42,43);(H,6,7)
InChIKeyGVYZBEKKRZEUKU-UHFFFAOYSA-N
MW743.65 g/mol
LogP3.48
Rot. Bonds7

About 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate

3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate (PubChem CID 22114783) has the molecular formula C38H28F3N3O10 and a molecular weight of 743.65 g/mol. Its IUPAC name is 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate
PubChem CID22114783
Molecular FormulaC38H28F3N3O10
Molecular Weight743.65 g/mol
Exact Mass743.17
IUPAC Name3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)NC(=O)CC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(CN3C(=O)c4ccccc4C3=O)ccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H27N3O8.C2HF3O2/c1-19-14-22(33(43)37-29(40)17-30(41)42)15-20(2)32(19)47-36(46)31-25-10-6-7-11-27(25)38(3)28-16-21(12-13-26(28)31)18-39-34(44)23-8-4-5-9-24(23)35(39)45;3-2(4,5)1(6)7/h4-16H,17-18H2,1-3H3,(H-,37,40,41,42,43);(H,6,7)
InChIKeyGVYZBEKKRZEUKU-UHFFFAOYSA-N
XLogP3.48
TPSA191.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate (CID 22114783) is 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate is Cc1cc(C(=O)NC(=O)CC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(CN3C(=O)c4ccccc4C3=O)ccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate?
The InChIKey is GVYZBEKKRZEUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O8.C2HF3O2/c1-19-14-22(33(43)37-29(40)17-30(41)42)15-20(2)32(19)47-36(46)31-25-10-6-7-11-27(25)38(3)28-16-21(12-13-26(28)31)18-39-34(44)23-8-4-5-9-24(23)35(39)45;3-2(4,5)1(6)7/h4-16H,17-18H2,1-3H3,(H-,37,40,41,42,43);(H,6,7).
What are the key properties of 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate?
3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 743.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]-3-oxopropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 22114783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).