YIZQOJZEBDMHES-DEOSSOPVSA-N

C₂₄H₂₇N₃O₆ — CID 67470121

About YIZQOJZEBDMHES-DEOSSOPVSA-N

YIZQOJZEBDMHES-DEOSSOPVSA-N (PubChem CID 67470121) has the molecular formula C₂₄H₂₇N₃O₆ and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

• Compound Name: YIZQOJZEBDMHES-DEOSSOPVSA-N
• PubChem CID: 67470121
• Molecular Formula: C₂₄H₂₇N₃O₆
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: ethyl (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
• SMILES: CCOC(=O)[C@]1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
• InChI: InChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3/t24-/m0/s1
• InChIKey: YIZQOJZEBDMHES-DEOSSOPVSA-N
• XLogP: 1.60
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YIZQOJZEBDMHES-DEOSSOPVSA-N?

The IUPAC name of YIZQOJZEBDMHES-DEOSSOPVSA-N (CID 67470121) is ethyl (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

What is the SMILES notation for YIZQOJZEBDMHES-DEOSSOPVSA-N?

The canonical SMILES for YIZQOJZEBDMHES-DEOSSOPVSA-N is CCOC(=O)[C@]1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.

What is the InChIKey of YIZQOJZEBDMHES-DEOSSOPVSA-N?

The InChIKey is YIZQOJZEBDMHES-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3/t24-/m0/s1.

What are the key properties of YIZQOJZEBDMHES-DEOSSOPVSA-N?

YIZQOJZEBDMHES-DEOSSOPVSA-N has a molecular weight of 453.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YIZQOJZEBDMHES-DEOSSOPVSA-N is sourced from PubChem (CID 67470121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67470121 — identifiers, structure, computed properties (public domain)

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