N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide

C28H36N6O3 — CID 53006849

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (PubChem CID 53006849) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
• PubChem CID: 53006849
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCC2=NNC3C4CC(c5ccc(C)c(C)c5)NN4C=CN23)cc1OC
• InChI: InChI=1S/C28H36N6O3/c1-18-5-7-21(15-19(18)2)22-17-23-28-31-30-26(33(28)13-14-34(23)32-22)9-10-27(35)29-12-11-20-6-8-24(36-3)25(16-20)37-4/h5-8,13-16,22-23,28,31-32H,9-12,17H2,1-4H3,(H,29,35)
• InChIKey: KUJNSCLRAKJVFV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 90.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (CID 53006849) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is COc1ccc(CCNC(=O)CCC2=NNC3C4CC(c5ccc(C)c(C)c5)NN4C=CN23)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?

The InChIKey is KUJNSCLRAKJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-18-5-7-21(15-19(18)2)22-17-23-28-31-30-26(33(28)13-14-34(23)32-22)9-10-27(35)29-12-11-20-6-8-24(36-3)25(16-20)37-4/h5-8,13-16,22-23,28,31-32H,9-12,17H2,1-4H3,(H,29,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide has a molecular weight of 504.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is sourced from PubChem (CID 53006849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).