4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid

C30H33N3O4 — CID 139064581

IUPAC4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCC(=O)O
InChIInChI=1S/C30H33N3O4/c1-5-31-24-16-26-22(14-18(24)3)30(23-15-19(4)25(32-6-2)17-27(23)37-26)21-11-8-7-10-20(21)29(36)33(30)13-9-12-28(34)35/h7-8,10-11,14-17,31-32H,5-6,9,12-13H2,1-4H3,(H,34,35)
InChIKeyFHYOZOPGILLXJU-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.89
Rot. Bonds8

About 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid

4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid (PubChem CID 139064581) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
PubChem CID139064581
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCC(=O)O
InChIInChI=1S/C30H33N3O4/c1-5-31-24-16-26-22(14-18(24)3)30(23-15-19(4)25(32-6-2)17-27(23)37-26)21-11-8-7-10-20(21)29(36)33(30)13-9-12-28(34)35/h7-8,10-11,14-17,31-32H,5-6,9,12-13H2,1-4H3,(H,34,35)
InChIKeyFHYOZOPGILLXJU-UHFFFAOYSA-N
XLogP5.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 102219392
2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 118017139
3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
CID 102580042
[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate
CID 138556043
3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 118971821
3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 177452130
2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 91152059
N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide
CID 122402563
3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177498469
benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
CID 15883724
2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
CID 72700813
methyl 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)acetate
CID 10982310

Frequently Asked Questions

What is the IUPAC name of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid?
The IUPAC name of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid (CID 139064581) is 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid.
What is the SMILES notation for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid?
The canonical SMILES for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid?
The InChIKey is FHYOZOPGILLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-31-24-16-26-22(14-18(24)3)30(23-15-19(4)25(32-6-2)17-27(23)37-26)21-11-8-7-10-20(21)29(36)33(30)13-9-12-28(34)35/h7-8,10-11,14-17,31-32H,5-6,9,12-13H2,1-4H3,(H,34,35).
What are the key properties of 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid?
4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid has a molecular weight of 499.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid is sourced from PubChem (CID 139064581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).