N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

C30H28N4O5 — CID 6570759

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide (PubChem CID 6570759) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• PubChem CID: 6570759
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC
• InChI: InChI=1S/C30H28N4O5/c1-30-26-20(19-8-4-6-10-22(19)32-26)14-15-33(30)29(37)34(28(30)36)23-11-7-5-9-21(23)27(35)31-17-18-12-13-24(38-2)25(16-18)39-3/h4-13,16,32H,14-15,17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: UGPQHUYVFSSPKI-PMERELPUSA-N
• XLogP: 4.36
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.36
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-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide (CID 6570759) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide is COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The InChIKey is UGPQHUYVFSSPKI-PMERELPUSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-30-26-20(19-8-4-6-10-22(19)32-26)14-15-33(30)29(37)34(28(30)36)23-11-7-5-9-21(23)27(35)31-17-18-12-13-24(38-2)25(16-18)39-3/h4-13,16,32H,14-15,17H2,1-3H3,(H,31,35)/t30-/m0/s1.

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide has a molecular weight of 524.58 g/mol, XLogP of 4.36, 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-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide is sourced from PubChem (CID 6570759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).