3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

C28H32N4O3 — CID 91422043

IUPAC3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NCCO
InChIInChI=1S/C28H32N4O3/c1-5-29-23-15-25-21(13-17(23)3)28(22-14-18(4)24(30-6-2)16-26(22)35-25)20-10-8-7-9-19(20)27(34)32(28)31-11-12-33/h7-10,13-16,29-31,33H,5-6,11-12H2,1-4H3
InChIKeyQXOUNSUVGAZUPO-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.52
Rot. Bonds7

About 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 91422043) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID91422043
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NCCO
InChIInChI=1S/C28H32N4O3/c1-5-29-23-15-25-21(13-17(23)3)28(22-14-18(4)24(30-6-2)16-26(22)35-25)20-10-8-7-9-19(20)27(34)32(28)31-11-12-33/h7-10,13-16,29-31,33H,5-6,11-12H2,1-4H3
InChIKeyQXOUNSUVGAZUPO-UHFFFAOYSA-N
XLogP4.52
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3',6'-Bis(diethylamino)-2-phenylspiro(isoindole-3,9'-xanthene)-1-one
CID 96464
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(ethylamino)-2',7'-dimethyl-
CID 170500
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 166630578
N-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 168272688
Rhodamine B Hydrazide
CID 4205033
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 162668090
Dihydrorhodamine 6G
CID 446559
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 162642827
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 162665386
2-(2-Aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindoline-1,9'-xanthene]-3-one
CID 11134250
(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
CID 50901681
3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
CID 58338874

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 91422043) is 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NCCO.
What is the InChIKey of 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is QXOUNSUVGAZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-5-29-23-15-25-21(13-17(23)3)28(22-14-18(4)24(30-6-2)16-26(22)35-25)20-10-8-7-9-19(20)27(34)32(28)31-11-12-33/h7-10,13-16,29-31,33H,5-6,11-12H2,1-4H3.
What are the key properties of 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 472.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(ethylamino)-2-(2-hydroxyethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 91422043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).