methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C23H36N4O4 — CID 55821535

About methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55821535) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
• PubChem CID: 55821535
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
• SMILES: CCCc1c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)[nH]c(C)c1C(=O)OC
• InChI: InChI=1S/C23H36N4O4/c1-4-9-18-20(23(30)31-3)17(2)24-21(18)22(29)27-14-12-25(13-15-27)16-19(28)26-10-7-5-6-8-11-26/h24H,4-16H2,1-3H3
• InChIKey: IVFJNZYAXUIZGH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 55821535) is methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)[nH]c(C)c1C(=O)OC.

What is the InChIKey of methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The InChIKey is IVFJNZYAXUIZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-4-9-18-20(23(30)31-3)17(2)24-21(18)22(29)27-14-12-25(13-15-27)16-19(28)26-10-7-5-6-8-11-26/h24H,4-16H2,1-3H3.

What are the key properties of methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55821535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).