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

C24H32N4O4 — CID 94082953

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

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 94082953) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 94082953
• Molecular Formula: C24H32N4O4
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.24
• IUPAC Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccccn3)C2)c1C
• InChI: InChI=1S/C24H32N4O4/c1-4-32-24(31)22-16(2)20(17(3)27-22)10-11-21(29)28-13-7-8-18(15-28)23(30)26-14-19-9-5-6-12-25-19/h5-6,9,12,18,27H,4,7-8,10-11,13-15H2,1-3H3,(H,26,30)/t18-/m1/s1
• InChIKey: VGQUZVUKDZEFGH-GOSISDBHSA-N
• XLogP: 2.69
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 94082953) is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccccn3)C2)c1C.

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

The InChIKey is VGQUZVUKDZEFGH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-4-32-24(31)22-16(2)20(17(3)27-22)10-11-21(29)28-13-7-8-18(15-28)23(30)26-14-19-9-5-6-12-25-19/h5-6,9,12,18,27H,4,7-8,10-11,13-15H2,1-3H3,(H,26,30)/t18-/m1/s1.

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

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.69, 8 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-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).