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

C28H32N4O2 — CID 11134250

IUPAC2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCN
InChIInChI=1S/C28H32N4O2/c1-5-30-23-15-25-21(13-17(23)3)28(22-14-18(4)24(31-6-2)16-26(22)34-25)20-10-8-7-9-19(20)27(33)32(28)12-11-29/h7-10,13-16,30-31H,5-6,11-12,29H2,1-4H3
InChIKeyPQLZOOALVMFLCW-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.98
Rot. Bonds6

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

2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 11134250) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID11134250
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCN
InChIInChI=1S/C28H32N4O2/c1-5-30-23-15-25-21(13-17(23)3)28(22-14-18(4)24(31-6-2)16-26(22)34-25)20-10-8-7-9-19(20)27(33)32(28)12-11-29/h7-10,13-16,30-31H,5-6,11-12,29H2,1-4H3
InChIKeyPQLZOOALVMFLCW-UHFFFAOYSA-N
XLogP4.98
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.98
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

Ddr1-IN-1
CID 72836888
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
3',6'-Bis(diethylamino)-2-phenylspiro(isoindole-3,9'-xanthene)-1-one
CID 96464
1-(3-methoxyphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329893
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide
CID 118096796
6-(3-(4-(Isochroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068962
6-(3-(4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068963
6-(4-(4-(Isochroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069074
4-acetyl-N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzamide
CID 44305348
N-{4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl}-4-[(1-methylpiperidin-4-yl)oxy]-3-(trifluoromethyl)benzamide (2)
CID 118009696
N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 127046525
N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 127046526

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 11134250) is 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCN.
What is the InChIKey of 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is PQLZOOALVMFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-30-23-15-25-21(13-17(23)3)28(22-14-18(4)24(31-6-2)16-26(22)34-25)20-10-8-7-9-19(20)27(33)32(28)12-11-29/h7-10,13-16,30-31H,5-6,11-12,29H2,1-4H3.
What are the key properties of 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 456.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 11134250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).