1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one

C28H31N3O2 — CID 175720235

IUPAC1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1N(CC)CC)C1(NC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)22-17-18-24-25(26(22)31(7-3)8-4)28(21-15-11-12-16-23(21)33-24)20-14-10-9-13-19(20)27(32)29-28/h9-18H,5-8H2,1-4H3,(H,29,32)
InChIKeyJICBADGGJOUKCJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.52
Rot. Bonds6

About 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one

1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one (PubChem CID 175720235) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
PubChem CID175720235
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1N(CC)CC)C1(NC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)22-17-18-24-25(26(22)31(7-3)8-4)28(21-15-11-12-16-23(21)33-24)20-14-10-9-13-19(20)27(32)29-28/h9-18H,5-8H2,1-4H3,(H,29,32)
InChIKeyJICBADGGJOUKCJ-UHFFFAOYSA-N
XLogP5.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-anilinospiro[2H-isoindole-3,9'-xanthene]-1-one
CID 175263364
1'-(ethylamino)-2',7'-dimethylspiro[2H-isoindole-3,9'-xanthene]-1-one
CID 150728002
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
CID 177411179
1-N,1-N,2-N,2-N-tetraethylnaphthalene-1,2-diamine
CID 22107474
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175711330
N,N-diethyl-9,9'-spirobi[fluorene]-1-amine;ethane
CID 159657199
2-[2-(diethylamino)phenyl]-N,N-diethylaniline
CID 158417392
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
CID 70289948
9,9-diethylxanthene
CID 22447430

Frequently Asked Questions

What is the IUPAC name of 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one (CID 175720235) is 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1N(CC)CC)C1(NC(=O)c3ccccc31)c1ccccc1O2.
What is the InChIKey of 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?
The InChIKey is JICBADGGJOUKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-30(6-2)22-17-18-24-25(26(22)31(7-3)8-4)28(21-15-11-12-16-23(21)33-24)20-14-10-9-13-19(20)27(32)29-28/h9-18H,5-8H2,1-4H3,(H,29,32).
What are the key properties of 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?
1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',2'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 175720235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).