4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C46H38N6O5 — CID 72710733

IUPAC4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2ccc(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H38N6O5/c53-41-19-17-39-43(36(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32)56-44-37(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)42(54)20-18-40(44)46(39)38-16-2-1-15-35(38)45(55)57-46/h1-24,53-54H,25-30H2
InChIKeyADUUMQAKJMWDAY-UHFFFAOYSA-N
MW754.85 g/mol
LogP7.65
Rot. Bonds12

About 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 72710733) has the molecular formula C46H38N6O5 and a molecular weight of 754.85 g/mol. Its IUPAC name is 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID72710733
Molecular FormulaC46H38N6O5
Molecular Weight754.85 g/mol
Exact Mass754.29
IUPAC Name4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2ccc(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H38N6O5/c53-41-19-17-39-43(36(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32)56-44-37(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)42(54)20-18-40(44)46(39)38-16-2-1-15-35(38)45(55)57-46/h1-24,53-54H,25-30H2
InChIKeyADUUMQAKJMWDAY-UHFFFAOYSA-N
XLogP7.65
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 72710733) is 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc31)c1ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2ccc(O)c1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ADUUMQAKJMWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O5/c53-41-19-17-39-43(36(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32)56-44-37(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)42(54)20-18-40(44)46(39)38-16-2-1-15-35(38)45(55)57-46/h1-24,53-54H,25-30H2.
What are the key properties of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 754.85 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 72710733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).