3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate

C40H60N2O6 — CID 121244506

About 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate

3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate (PubChem CID 121244506) has the molecular formula C40H60N2O6 and a molecular weight of 664.93 g/mol. Its IUPAC name is 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate.

Molecular Properties

• Compound Name: 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate
• PubChem CID: 121244506
• Molecular Formula: C40H60N2O6
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.45
• IUPAC Name: 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate
• SMILES: CC(ON1C(C(C)C)CC(OC(=O)CC(=O)OC2CC(C(C)C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1C(C)C)c1ccccc1
• InChI: InChI=1S/C40H60N2O6/c1-26(2)35-21-33(22-36(27(3)4)41(35)47-29(7)31-17-13-11-14-18-31)45-38(43)24-39(44)46-34-23-37(28(5)6)42(40(9,10)25-34)48-30(8)32-19-15-12-16-20-32/h11-20,26-30,33-37H,21-25H2,1-10H3
• InChIKey: LTRXTCIDSPWXJW-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?

The IUPAC name of 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate (CID 121244506) is 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate.

What is the SMILES notation for 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?

The canonical SMILES for 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate is CC(ON1C(C(C)C)CC(OC(=O)CC(=O)OC2CC(C(C)C)N(OC(C)c3ccccc3)C(C)(C)C2)CC1C(C)C)c1ccccc1.

What is the InChIKey of 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?

The InChIKey is LTRXTCIDSPWXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O6/c1-26(2)35-21-33(22-36(27(3)4)41(35)47-29(7)31-17-13-11-14-18-31)45-38(43)24-39(44)46-34-23-37(28(5)6)42(40(9,10)25-34)48-30(8)32-19-15-12-16-20-32/h11-20,26-30,33-37H,21-25H2,1-10H3.

What are the key properties of 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate?

3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate has a molecular weight of 664.93 g/mol, XLogP of 8.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2,2-dimethyl-1-(1-phenylethoxy)-6-propan-2-ylpiperidin-4-yl] 1-O-[1-(1-phenylethoxy)-2,6-di(propan-2-yl)piperidin-4-yl] propanedioate is sourced from PubChem (CID 121244506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).