ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

C25H40N4O4 — CID 50805559

About ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 50805559) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 50805559
• Molecular Formula: C25H40N4O4
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.30
• IUPAC Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCC3)C2)c1C
• InChI: InChI=1S/C25H40N4O4/c1-4-33-25(32)23-18(2)21(19(3)27-23)10-11-22(30)29-16-7-9-20(17-29)24(31)26-12-8-15-28-13-5-6-14-28/h20,27H,4-17H2,1-3H3,(H,26,31)
• InChIKey: FWSASQSYQWCVQP-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 50805559) is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCC3)C2)c1C.

What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The InChIKey is FWSASQSYQWCVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-4-33-25(32)23-18(2)21(19(3)27-23)10-11-22(30)29-16-7-9-20(17-29)24(31)26-12-8-15-28-13-5-6-14-28/h20,27H,4-17H2,1-3H3,(H,26,31).

What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50805559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).