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

C28H32N4O6 — CID 4639412

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide (PubChem CID 4639412) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide
• PubChem CID: 4639412
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)C31C
• InChI: InChI=1S/C28H32N4O6/c1-16(25(33)29-12-10-17-6-9-22(37-4)23(14-17)38-5)32-26(34)28(2)24-19(11-13-31(28)27(32)35)20-15-18(36-3)7-8-21(20)30-24/h6-9,14-16,30H,10-13H2,1-5H3,(H,29,33)
• InChIKey: AQALIPJQSSFUAL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.98
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-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide (CID 4639412) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)C31C.

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

The InChIKey is AQALIPJQSSFUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-16(25(33)29-12-10-17-6-9-22(37-4)23(14-17)38-5)32-26(34)28(2)24-19(11-13-31(28)27(32)35)20-15-18(36-3)7-8-21(20)30-24/h6-9,14-16,30H,10-13H2,1-5H3,(H,29,33).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide has a molecular weight of 520.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(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)propanamide is sourced from PubChem (CID 4639412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).