1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C33H45Cl2N3O2 — CID 54025867

About 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 54025867) has the molecular formula C33H45Cl2N3O2 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 54025867
• Molecular Formula: C33H45Cl2N3O2
• Molecular Weight: 586.65 g/mol
• Exact Mass: 585.29
• IUPAC Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: CC(C)Oc1cccc(CC(=O)N2CC[C@@](CCN3CCN(C4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
• InChI: InChI=1S/C33H45Cl2N3O2/c1-25(2)40-29-10-6-7-26(21-29)22-32(39)38-16-14-33(24-38,27-11-12-30(34)31(35)23-27)13-15-36-17-19-37(20-18-36)28-8-4-3-5-9-28/h6-7,10-12,21,23,25,28H,3-5,8-9,13-20,22,24H2,1-2H3/t33-/m1/s1
• InChIKey: LCCYPSNRXXGGIP-MGBGTMOVSA-N
• XLogP: 6.83
• 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	586.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 54025867) is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CC[C@@](CCN3CCN(C4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.

What is the InChIKey of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The InChIKey is LCCYPSNRXXGGIP-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H45Cl2N3O2/c1-25(2)40-29-10-6-7-26(21-29)22-32(39)38-16-14-33(24-38,27-11-12-30(34)31(35)23-27)13-15-36-17-19-37(20-18-36)28-8-4-3-5-9-28/h6-7,10-12,21,23,25,28H,3-5,8-9,13-20,22,24H2,1-2H3/t33-/m1/s1.

What are the key properties of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 586.65 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 54025867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).