4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C28H32N4O5 — CID 67538294

About 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67538294) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 67538294
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
• SMILES: COc1cc(CC(=O)N2CCCC2C(N)c2ccc(C(=O)Nc3ccncc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C28H32N4O5/c1-35-23-15-18(16-24(36-2)27(23)37-3)17-25(33)32-14-4-5-22(32)26(29)19-6-8-20(9-7-19)28(34)31-21-10-12-30-13-11-21/h6-13,15-16,22,26H,4-5,14,17,29H2,1-3H3,(H,30,31,34)
• InChIKey: AIDSMFPGJHNALQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67538294) is 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is COc1cc(CC(=O)N2CCCC2C(N)c2ccc(C(=O)Nc3ccncc3)cc2)cc(OC)c1OC.

What is the InChIKey of 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The InChIKey is AIDSMFPGJHNALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-35-23-15-18(16-24(36-2)27(23)37-3)17-25(33)32-14-4-5-22(32)26(29)19-6-8-20(9-7-19)28(34)31-21-10-12-30-13-11-21/h6-13,15-16,22,26H,4-5,14,17,29H2,1-3H3,(H,30,31,34).

What are the key properties of 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 504.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).