methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate

C30H26N2O7 — CID 126598700

About methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate

methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate (PubChem CID 126598700) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
• PubChem CID: 126598700
• Molecular Formula: C30H26N2O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(c2ccc3c(c2)Oc2cc(N4CC(C(=O)OC)C4)ccc2C32OC(=O)c3ccccc32)C1
• InChI: InChI=1S/C30H26N2O7/c1-36-27(33)17-13-31(14-17)19-7-9-23-25(11-19)38-26-12-20(32-15-18(16-32)28(34)37-2)8-10-24(26)30(23)22-6-4-3-5-21(22)29(35)39-30/h3-12,17-18H,13-16H2,1-2H3
• InChIKey: NTSFWTBICKBFCR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate (CID 126598700) is methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc3c(c2)Oc2cc(N4CC(C(=O)OC)C4)ccc2C32OC(=O)c3ccccc32)C1.

What is the InChIKey of methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate?

The InChIKey is NTSFWTBICKBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-36-27(33)17-13-31(14-17)19-7-9-23-25(11-19)38-26-12-20(32-15-18(16-32)28(34)37-2)8-10-24(26)30(23)22-6-4-3-5-21(22)29(35)39-30/h3-12,17-18H,13-16H2,1-2H3.

What are the key properties of methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate?

methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate is sourced from PubChem (CID 126598700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).