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

C30H37N5O2 — CID 101440852

IUPAC2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNCCN
InChIInChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(15-19(25)3)30(24-16-20(4)26(34-6-2)18-28(24)37-27)22-10-8-7-9-21(22)29(36)35(30)14-13-32-12-11-31/h7-10,15-18,32-34H,5-6,11-14,31H2,1-4H3
InChIKeyVHPSRBHVTYYFEF-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.57
Rot. Bonds9

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

2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 101440852) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID101440852
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNCCN
InChIInChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(15-19(25)3)30(24-16-20(4)26(34-6-2)18-28(24)37-27)22-10-8-7-9-21(22)29(36)35(30)14-13-32-12-11-31/h7-10,15-18,32-34H,5-6,11-14,31H2,1-4H3
InChIKeyVHPSRBHVTYYFEF-UHFFFAOYSA-N
XLogP4.57
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ddr1-IN-1
CID 72836888
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
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
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-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 101440852) is 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCNCCN.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is VHPSRBHVTYYFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-5-33-25-17-27-23(15-19(25)3)30(24-16-20(4)26(34-6-2)18-28(24)37-27)22-10-8-7-9-21(22)29(36)35(30)14-13-32-12-11-31/h7-10,15-18,32-34H,5-6,11-14,31H2,1-4H3.
What are the key properties of 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 499.66 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 101440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).