3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one

C40H39N5O3 — CID 137081554

About 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 137081554) has the molecular formula C40H39N5O3 and a molecular weight of 637.78 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 137081554
• Molecular Formula: C40H39N5O3
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.31
• IUPAC Name: 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(/N=C/c2ccccc2O)n1
• InChI: InChI=1S/C40H39N5O3/c1-5-43(6-2)28-20-22-32-35(24-28)48-36-25-29(44(7-3)8-4)21-23-33(36)40(32)31-16-11-10-15-30(31)39(47)45(40)38-19-13-18-37(42-38)41-26-27-14-9-12-17-34(27)46/h9-26,46H,5-8H2,1-4H3/b41-26+
• InChIKey: ZUCUBOGSMUTDGH-MMFILIDRSA-N
• XLogP: 8.29
• TPSA: 81.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one (CID 137081554) is 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(/N=C/c2ccccc2O)n1.

What is the InChIKey of 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is ZUCUBOGSMUTDGH-MMFILIDRSA-N. The full InChI is InChI=1S/C40H39N5O3/c1-5-43(6-2)28-20-22-32-35(24-28)48-36-25-29(44(7-3)8-4)21-23-33(36)40(32)31-16-11-10-15-30(31)39(47)45(40)38-19-13-18-37(42-38)41-26-27-14-9-12-17-34(27)46/h9-26,46H,5-8H2,1-4H3/b41-26+.

What are the key properties of 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one?

3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 637.78 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 137081554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).