N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide

C31H30N4O6 — CID 6571493

About N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide

N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide (PubChem CID 6571493) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
• PubChem CID: 6571493
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)c(OC)c1
• InChI: InChI=1S/C31H30N4O6/c1-31-27-21(23-15-19(39-2)11-12-24(23)33-27)13-14-34(31)30(38)35(29(31)37)25-8-6-5-7-22(25)28(36)32-17-18-9-10-20(40-3)16-26(18)41-4/h5-12,15-16,33H,13-14,17H2,1-4H3,(H,32,36)/t31-/m0/s1
• InChIKey: YVCLHVZUMXHDRO-HKBQPEDESA-N
• XLogP: 4.36
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide (CID 6571493) is N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide is COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?

The InChIKey is YVCLHVZUMXHDRO-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30N4O6/c1-31-27-21(23-15-19(39-2)11-12-24(23)33-27)13-14-34(31)30(38)35(29(31)37)25-8-6-5-7-22(25)28(36)32-17-18-9-10-20(40-3)16-26(18)41-4/h5-12,15-16,33H,13-14,17H2,1-4H3,(H,32,36)/t31-/m0/s1.

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?

N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide has a molecular weight of 554.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide is sourced from PubChem (CID 6571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).