3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one

C37H44N6O7 — CID 123902091

IUPAC3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1cn(CC2OC(O)C(O)C(O)C2O)nn1
InChIInChI=1S/C37H44N6O7/c1-5-40(6-2)23-13-15-27-29(17-23)49-30-18-24(41(7-3)8-4)14-16-28(30)37(27)26-12-10-9-11-25(26)35(47)43(37)20-22-19-42(39-38-22)21-31-32(44)33(45)34(46)36(48)50-31/h9-19,31-34,36,44-46,48H,5-8,20-21H2,1-4H3
InChIKeyOWVLPIRLUPFXHX-UHFFFAOYSA-N
MW684.79 g/mol
LogP2.82
Rot. Bonds10

About 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 123902091) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID123902091
Molecular FormulaC37H44N6O7
Molecular Weight684.79 g/mol
Exact Mass684.33
IUPAC Name3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1cn(CC2OC(O)C(O)C(O)C2O)nn1
InChIInChI=1S/C37H44N6O7/c1-5-40(6-2)23-13-15-27-29(17-23)49-30-18-24(41(7-3)8-4)14-16-28(30)37(27)26-12-10-9-11-25(26)35(47)43(37)20-22-19-42(39-38-22)21-31-32(44)33(45)34(46)36(48)50-31/h9-19,31-34,36,44-46,48H,5-8,20-21H2,1-4H3
InChIKeyOWVLPIRLUPFXHX-UHFFFAOYSA-N
XLogP2.82
TPSA156.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one (CID 123902091) is 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1cn(CC2OC(O)C(O)C(O)C2O)nn1.
What is the InChIKey of 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is OWVLPIRLUPFXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-5-40(6-2)23-13-15-27-29(17-23)49-30-18-24(41(7-3)8-4)14-16-28(30)37(27)26-12-10-9-11-25(26)35(47)43(37)20-22-19-42(39-38-22)21-31-32(44)33(45)34(46)36(48)50-31/h9-19,31-34,36,44-46,48H,5-8,20-21H2,1-4H3.
What are the key properties of 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 684.79 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 123902091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).