[6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C45H46N4O7 — CID 23538076

About [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 23538076) has the molecular formula C45H46N4O7 and a molecular weight of 754.88 g/mol. Its IUPAC name is [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 23538076
• Molecular Formula: C45H46N4O7
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.34
• IUPAC Name: [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: CN(CCN(Cc1ccccn1)Cc1ccccn1)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21
• InChI: InChI=1S/C45H46N4O7/c1-43(2,3)41(51)53-32-15-18-35-38(25-32)55-39-26-33(54-42(52)44(4,5)6)16-19-36(39)45(35)37-24-31(14-17-34(37)40(50)56-45)48(7)22-23-49(27-29-12-8-10-20-46-29)28-30-13-9-11-21-47-30/h8-21,24-26H,22-23,27-28H2,1-7H3
• InChIKey: GVZUAKBNJHOLAT-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 120.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 23538076) is [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CN(CCN(Cc1ccccn1)Cc1ccccn1)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.

What is the InChIKey of [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is GVZUAKBNJHOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O7/c1-43(2,3)41(51)53-32-15-18-35-38(25-32)55-39-26-33(54-42(52)44(4,5)6)16-19-36(39)45(35)37-24-31(14-17-34(37)40(50)56-45)48(7)22-23-49(27-29-12-8-10-20-46-29)28-30-13-9-11-21-47-30/h8-21,24-26H,22-23,27-28H2,1-7H3.

What are the key properties of [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 754.88 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23538076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).