1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C35H51N3O2 — CID 19970146

About 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 19970146) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 19970146
• Molecular Formula: C35H51N3O2
• Molecular Weight: 545.81 g/mol
• Exact Mass: 545.40
• IUPAC Name: 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: Cc1ccc(C)c(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)c1
• InChI: InChI=1S/C35H51N3O2/c1-27(2)40-32-10-8-9-30(24-32)25-34(39)38-22-16-35(26-38,33-23-28(3)11-12-29(33)4)15-21-36-19-13-31(14-20-36)37-17-6-5-7-18-37/h8-12,23-24,27,31H,5-7,13-22,25-26H2,1-4H3
• InChIKey: LVQSEVNBCNZKJP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 19970146) is 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is Cc1ccc(C)c(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)c1.

What is the InChIKey of 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The InChIKey is LVQSEVNBCNZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O2/c1-27(2)40-32-10-8-9-30(24-32)25-34(39)38-22-16-35(26-38,33-23-28(3)11-12-29(33)4)15-21-36-19-13-31(14-20-36)37-17-6-5-7-18-37/h8-12,23-24,27,31H,5-7,13-22,25-26H2,1-4H3.

What are the key properties of 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 545.81 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 19970146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).