methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate

C23H23N3O5 — CID 55304605

About methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 55304605) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate
• PubChem CID: 55304605
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1
• InChI: InChI=1S/C23H23N3O5/c1-14-7-8-16(20(28)31-2)11-18(14)24-19(27)13-26-21(29)23(25-22(26)30)10-9-15-5-3-4-6-17(15)12-23/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,30)
• InChIKey: SNTXVLIWCWBJHO-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate?

The IUPAC name of methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate (CID 55304605) is methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate.

What is the SMILES notation for methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate?

The canonical SMILES for methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1.

What is the InChIKey of methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate?

The InChIKey is SNTXVLIWCWBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-7-8-16(20(28)31-2)11-18(14)24-19(27)13-26-21(29)23(25-22(26)30)10-9-15-5-3-4-6-17(15)12-23/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,30).

What are the key properties of methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate?

methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 421.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55304605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).