ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride

C38H50Cl3N3O4 — CID 139760866

About ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride

ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride (PubChem CID 139760866) has the molecular formula C38H50Cl3N3O4 and a molecular weight of 719.19 g/mol. Its IUPAC name is ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride
• PubChem CID: 139760866
• Molecular Formula: C38H50Cl3N3O4
• Molecular Weight: 719.19 g/mol
• Exact Mass: 717.29
• IUPAC Name: ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride
• SMILES: CCOC(=O)CN1CCC(NC(=O)CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1.Cl.Cl
• InChI: InChI=1S/C38H48ClN3O4.2ClH/c1-2-46-36(44)29-42-24-18-34(19-25-42)40-35(43)28-37(30-10-5-3-6-11-30,31-12-7-4-8-13-31)20-9-23-41-26-21-38(45,22-27-41)32-14-16-33(39)17-15-32;;/h3-8,10-17,34,45H,2,9,18-29H2,1H3,(H,40,43);2*1H
• InChIKey: AUQBBCSFPHAJNY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.19
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride (CID 139760866) is ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride is CCOC(=O)CN1CCC(NC(=O)CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1.Cl.Cl.

What is the InChIKey of ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride?

The InChIKey is AUQBBCSFPHAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O4.2ClH/c1-2-46-36(44)29-42-24-18-34(19-25-42)40-35(43)28-37(30-10-5-3-6-11-30,31-12-7-4-8-13-31)20-9-23-41-26-21-38(45,22-27-41)32-14-16-33(39)17-15-32;;/h3-8,10-17,34,45H,2,9,18-29H2,1H3,(H,40,43);2*1H.

What are the key properties of ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride?

ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride has a molecular weight of 719.19 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3,3-diphenylhexanoyl]amino]piperidin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 139760866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).