3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate

C23H24N2O10 — CID 2969426

About 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate

3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate (PubChem CID 2969426) has the molecular formula C23H24N2O10 and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
• PubChem CID: 2969426
• Molecular Formula: C23H24N2O10
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.14
• IUPAC Name: 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)Oc2ccccc2C12C(=O)N(CC(=O)OC)C(CC(=O)OC)=C2C(=O)OC
• InChI: InChI=1S/C23H24N2O10/c1-5-34-21(29)18-19(24)35-14-9-7-6-8-12(14)23(18)17(20(28)33-4)13(10-15(26)31-2)25(22(23)30)11-16(27)32-3/h6-9H,5,10-11,24H2,1-4H3
• InChIKey: UBAQJDLNTXCOAJ-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 160.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?

The IUPAC name of 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate (CID 2969426) is 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?

The canonical SMILES for 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate is CCOC(=O)C1=C(N)Oc2ccccc2C12C(=O)N(CC(=O)OC)C(CC(=O)OC)=C2C(=O)OC.

What is the InChIKey of 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?

The InChIKey is UBAQJDLNTXCOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O10/c1-5-34-21(29)18-19(24)35-14-9-7-6-8-12(14)23(18)17(20(28)33-4)13(10-15(26)31-2)25(22(23)30)11-16(27)32-3/h6-9H,5,10-11,24H2,1-4H3.

What are the key properties of 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?

3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate has a molecular weight of 488.45 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 3-O'-methyl 2-amino-1',2'-bis(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate is sourced from PubChem (CID 2969426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).