1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

C32H43Cl2N3O2 — CID 67752311

About 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 67752311) has the molecular formula C32H43Cl2N3O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• PubChem CID: 67752311
• Molecular Formula: C32H43Cl2N3O2
• Molecular Weight: 572.62 g/mol
• Exact Mass: 571.27
• IUPAC Name: 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• SMILES: COc1ccccc1CC(=O)N1CCC[C@](CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C32H43Cl2N3O2/c1-39-30-9-4-3-8-25(30)22-31(38)37-18-7-14-32(24-37,26-10-11-28(33)29(34)23-26)15-21-35-19-12-27(13-20-35)36-16-5-2-6-17-36/h3-4,8-11,23,27H,2,5-7,12-22,24H2,1H3/t32-/m1/s1
• InChIKey: CERVJJHJWDSWFE-JGCGQSQUSA-N
• XLogP: 6.45
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 67752311) is 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCC[C@](CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?

The InChIKey is CERVJJHJWDSWFE-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H43Cl2N3O2/c1-39-30-9-4-3-8-25(30)22-31(38)37-18-7-14-32(24-37,26-10-11-28(33)29(34)23-26)15-21-35-19-12-27(13-20-35)36-16-5-2-6-17-36/h3-4,8-11,23,27H,2,5-7,12-22,24H2,1H3/t32-/m1/s1.

What are the key properties of 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?

1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 572.62 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 67752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).