N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide

C29H34N4O5 — CID 4837078

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide (PubChem CID 4837078) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide
• PubChem CID: 4837078
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide
• SMILES: COc1ccc(CCNC(=O)C(C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)cc1OC
• InChI: InChI=1S/C29H34N4O5/c1-17(2)24(26(34)30-14-12-18-10-11-22(37-4)23(16-18)38-5)33-27(35)29(3)25-20(13-15-32(29)28(33)36)19-8-6-7-9-21(19)31-25/h6-11,16-17,24,31H,12-15H2,1-5H3,(H,30,34)
• InChIKey: XTSSAQIDDTYLLN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.60
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide (CID 4837078) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide is COc1ccc(CCNC(=O)C(C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide?

The InChIKey is XTSSAQIDDTYLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-17(2)24(26(34)30-14-12-18-10-11-22(37-4)23(16-18)38-5)33-27(35)29(3)25-20(13-15-32(29)28(33)36)19-8-6-7-9-21(19)31-25/h6-11,16-17,24,31H,12-15H2,1-5H3,(H,30,34).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide has a molecular weight of 518.61 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide is sourced from PubChem (CID 4837078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).