propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C26H43N5O4 — CID 53006178

About propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53006178) has the molecular formula C26H43N5O4 and a molecular weight of 489.66 g/mol. Its IUPAC name is propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 53006178
• Molecular Formula: C26H43N5O4
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.33
• IUPAC Name: propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCN1CCN(CCCNC(=O)C2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1
• InChI: InChI=1S/C26H43N5O4/c1-6-29-13-15-30(16-14-29)11-8-10-27-24(32)21-9-7-12-31(17-21)25(33)23-19(4)22(20(5)28-23)26(34)35-18(2)3/h18,21,28H,6-17H2,1-5H3,(H,27,32)
• InChIKey: NEYTXEXYDVUZHV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 53006178) is propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN1CCN(CCCNC(=O)C2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1.

What is the InChIKey of propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is NEYTXEXYDVUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O4/c1-6-29-13-15-30(16-14-29)11-8-10-27-24(32)21-9-7-12-31(17-21)25(33)23-19(4)22(20(5)28-23)26(34)35-18(2)3/h18,21,28H,6-17H2,1-5H3,(H,27,32).

What are the key properties of propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53006178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).