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

C35H51N3O4 — CID 19970142

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

1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 19970142) has the molecular formula C35H51N3O4 and a molecular weight of 577.81 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 19970142
• Molecular Formula: C35H51N3O4
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.39
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: COc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OC
• InChI: InChI=1S/C35H51N3O4/c1-27(2)42-31-10-8-9-28(23-31)24-34(39)38-22-16-35(26-38,29-11-12-32(40-3)33(25-29)41-4)15-21-36-19-13-30(14-20-36)37-17-6-5-7-18-37/h8-12,23,25,27,30H,5-7,13-22,24,26H2,1-4H3
• InChIKey: RBUXGXWPGDDZEW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 19970142) is 1-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is COc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OC.

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

The InChIKey is RBUXGXWPGDDZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O4/c1-27(2)42-31-10-8-9-28(23-31)24-34(39)38-22-16-35(26-38,29-11-12-32(40-3)33(25-29)41-4)15-21-36-19-13-30(14-20-36)37-17-6-5-7-18-37/h8-12,23,25,27,30H,5-7,13-22,24,26H2,1-4H3.

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

1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 577.81 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 19970142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).