ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate

C26H35N3O4 — CID 94082971

About ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate (PubChem CID 94082971) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 94082971
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc(C)cc3)C2)c1C
• InChI: InChI=1S/C26H35N3O4/c1-5-33-26(32)24-18(3)22(19(4)28-24)12-13-23(30)29-14-6-7-21(16-29)25(31)27-15-20-10-8-17(2)9-11-20/h8-11,21,28H,5-7,12-16H2,1-4H3,(H,27,31)/t21-/m1/s1
• InChIKey: JNJWOCOLCGKTAL-OAQYLSRUSA-N
• XLogP: 3.60
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate (CID 94082971) is ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc(C)cc3)C2)c1C.

What is the InChIKey of ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate?

The InChIKey is JNJWOCOLCGKTAL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-5-33-26(32)24-18(3)22(19(4)28-24)12-13-23(30)29-14-6-7-21(16-29)25(31)27-15-20-10-8-17(2)9-11-20/h8-11,21,28H,5-7,12-16H2,1-4H3,(H,27,31)/t21-/m1/s1.

What are the key properties of ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate?

ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).