3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C30H34N4O6 — CID 165403554

IUPAC3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(O)CCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C30H34N4O6/c1-32(2)20-7-10-23-26(17-20)39-27-18-21(33(3)4)8-11-24(27)30(23)25-16-19(6-9-22(25)29(36)40-30)28(35)31-12-14-38-15-13-34(5)37/h6-11,16-18,37H,12-15H2,1-5H3,(H,31,35)
InChIKeyKDOQAGWHXYPLDD-UHFFFAOYSA-N
MW546.62 g/mol
LogP3.45
Rot. Bonds9

About 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 165403554) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID165403554
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(O)CCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C30H34N4O6/c1-32(2)20-7-10-23-26(17-20)39-27-18-21(33(3)4)8-11-24(27)30(23)25-16-19(6-9-22(25)29(36)40-30)28(35)31-12-14-38-15-13-34(5)37/h6-11,16-18,37H,12-15H2,1-5H3,(H,31,35)
InChIKeyKDOQAGWHXYPLDD-UHFFFAOYSA-N
XLogP3.45
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 165403554) is 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CN(O)CCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is KDOQAGWHXYPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-32(2)20-7-10-23-26(17-20)39-27-18-21(33(3)4)8-11-24(27)30(23)25-16-19(6-9-22(25)29(36)40-30)28(35)31-12-14-38-15-13-34(5)37/h6-11,16-18,37H,12-15H2,1-5H3,(H,31,35).
What are the key properties of 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 165403554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).