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

C37H55N3O4 — CID 22866265

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

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 22866265) has the molecular formula C37H55N3O4 and a molecular weight of 605.86 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 22866265
• Molecular Formula: C37H55N3O4
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.42
• IUPAC Name: 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: COc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OC
• InChI: InChI=1S/C37H55N3O4/c1-29(2)44-33-14-10-11-30(25-33)26-36(41)40-19-9-8-17-37(28-40,31-15-16-34(42-3)35(27-31)43-4)18-20-38-21-23-39(24-22-38)32-12-6-5-7-13-32/h10-11,14-16,25,27,29,32H,5-9,12-13,17-24,26,28H2,1-4H3/t37-/m1/s1
• InChIKey: XHYCCXJLWZJTIB-DIPNUNPCSA-N
• XLogP: 6.32
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• 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-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 22866265) is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-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-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is COc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)cc1OC.

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

The InChIKey is XHYCCXJLWZJTIB-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H55N3O4/c1-29(2)44-33-14-10-11-30(25-33)26-36(41)40-19-9-8-17-37(28-40,31-15-16-34(42-3)35(27-31)43-4)18-20-38-21-23-39(24-22-38)32-12-6-5-7-13-32/h10-11,14-16,25,27,29,32H,5-9,12-13,17-24,26,28H2,1-4H3/t37-/m1/s1.

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

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 605.86 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 22866265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).