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

C37H55N3O4 — CID 19970094

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

1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 19970094) has the molecular formula C37H55N3O4 and a molecular weight of 605.86 g/mol. Its IUPAC name is 1-[3-(3,4-diethoxyphenyl)-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-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 19970094
• Molecular Formula: C37H55N3O4
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.42
• IUPAC Name: 1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: CCOc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OCC
• InChI: InChI=1S/C37H55N3O4/c1-5-42-34-14-13-31(27-35(34)43-6-2)37(17-23-38-21-15-32(16-22-38)39-19-8-7-9-20-39)18-24-40(28-37)36(41)26-30-11-10-12-33(25-30)44-29(3)4/h10-14,25,27,29,32H,5-9,15-24,26,28H2,1-4H3
• InChIKey: YFILMPHJEJZASD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-diethoxyphenyl)-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-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 19970094) is 1-[3-(3,4-diethoxyphenyl)-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-diethoxyphenyl)-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-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CCOc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OCC.

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

The InChIKey is YFILMPHJEJZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O4/c1-5-42-34-14-13-31(27-35(34)43-6-2)37(17-23-38-21-15-32(16-22-38)39-19-8-7-9-20-39)18-24-40(28-37)36(41)26-30-11-10-12-33(25-30)44-29(3)4/h10-14,25,27,29,32H,5-9,15-24,26,28H2,1-4H3.

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

1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 605.86 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 19970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).