ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate

C39H49ClN4O5 — CID 54020921

About ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate

ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate (PubChem CID 54020921) has the molecular formula C39H49ClN4O5 and a molecular weight of 689.30 g/mol. Its IUPAC name is ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 54020921
• Molecular Formula: C39H49ClN4O5
• Molecular Weight: 689.30 g/mol
• Exact Mass: 688.34
• IUPAC Name: ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)N1CCC(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C39H49ClN4O5/c1-2-49-36(46)28-35(45)44-24-18-34(19-25-44)42-37(47)41-29-38(30-10-5-3-6-11-30,31-12-7-4-8-13-31)20-9-23-43-26-21-39(48,22-27-43)32-14-16-33(40)17-15-32/h3-8,10-17,34,48H,2,9,18-29H2,1H3,(H2,41,42,47)
• InChIKey: KYWANYSJVIIUAG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.30
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate (CID 54020921) is ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCC(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate?

The InChIKey is KYWANYSJVIIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN4O5/c1-2-49-36(46)28-35(45)44-24-18-34(19-25-44)42-37(47)41-29-38(30-10-5-3-6-11-30,31-12-7-4-8-13-31)20-9-23-43-26-21-39(48,22-27-43)32-14-16-33(40)17-15-32/h3-8,10-17,34,48H,2,9,18-29H2,1H3,(H2,41,42,47).

What are the key properties of ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate?

ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 689.30 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 54020921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).