N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide

C24H27N3O5 — CID 40795248

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 40795248) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 40795248
• Molecular Formula: C24H27N3O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.20
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide
• SMILES: COc1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1OC
• InChI: InChI=1S/C24H27N3O5/c1-31-19-11-10-16(13-20(19)32-2)14-25-21(28)15-27-22(29)24(26-23(27)30)12-6-5-8-17-7-3-4-9-18(17)24/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H,25,28)(H,26,30)/t24-/m1/s1
• InChIKey: AFIYVHCFTRUAMM-XMMPIXPASA-N
• XLogP: 2.49
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.49
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 N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide (CID 40795248) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide is COc1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is AFIYVHCFTRUAMM-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-19-11-10-16(13-20(19)32-2)14-25-21(28)15-27-22(29)24(26-23(27)30)12-6-5-8-17-7-3-4-9-18(17)24/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H,25,28)(H,26,30)/t24-/m1/s1.

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide?

N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5R)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 40795248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).