1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione

C29H29N5O3 — CID 167465943

About 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione

1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione (PubChem CID 167465943) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
• PubChem CID: 167465943
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
• SMILES: COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2cccc(CN3CC(=O)NCC3=O)c2)c1
• InChI: InChI=1S/C29H29N5O3/c1-37-27-8-3-6-24(16-27)19-32(18-22-9-11-25(12-10-22)34-14-4-13-31-34)26-7-2-5-23(15-26)20-33-21-28(35)30-17-29(33)36/h2-16H,17-21H2,1H3,(H,30,35)
• InChIKey: DXNHLUSVCOAFQO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione?

The IUPAC name of 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione (CID 167465943) is 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione.

What is the SMILES notation for 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione?

The canonical SMILES for 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione is COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2cccc(CN3CC(=O)NCC3=O)c2)c1.

What is the InChIKey of 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione?

The InChIKey is DXNHLUSVCOAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-37-27-8-3-6-24(16-27)19-32(18-22-9-11-25(12-10-22)34-14-4-13-31-34)26-7-2-5-23(15-26)20-33-21-28(35)30-17-29(33)36/h2-16H,17-21H2,1H3,(H,30,35).

What are the key properties of 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione?

1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione has a molecular weight of 495.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 167465943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).