3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide

C33H32N4O3 — CID 102580042

IUPAC3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(=O)Nc1ccccc1
InChIInChI=1S/C33H32N4O3/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(38)37(33)32(39)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H,36,39)
InChIKeyPFNIBRRQEUVEEN-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.25
Rot. Bonds5

About 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide

3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide (PubChem CID 102580042) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide.

Molecular Properties

Compound Name3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
PubChem CID102580042
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(=O)Nc1ccccc1
InChIInChI=1S/C33H32N4O3/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(38)37(33)32(39)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H,36,39)
InChIKeyPFNIBRRQEUVEEN-UHFFFAOYSA-N
XLogP7.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.25
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

4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
CID 139064581
2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 91152059
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
3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 177452130
2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 118017139
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
[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
2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
CID 72700813
N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide
CID 126515001
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide?
The IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide (CID 102580042) is 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide.
What is the SMILES notation for 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide?
The canonical SMILES for 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(=O)Nc1ccccc1.
What is the InChIKey of 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide?
The InChIKey is PFNIBRRQEUVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(38)37(33)32(39)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H,36,39).
What are the key properties of 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide?
3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 7.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide is sourced from PubChem (CID 102580042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).