tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate

C29H47N5O3 — CID 74576665

About tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate

tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate (PubChem CID 74576665) has the molecular formula C29H47N5O3 and a molecular weight of 513.73 g/mol. Its IUPAC name is tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
• PubChem CID: 74576665
• Molecular Formula: C29H47N5O3
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.37
• IUPAC Name: tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CCN(C(=O)NC2CCCCC2)CC1CCN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C29H47N5O3/c1-29(2,3)37-27(35)21-23-13-16-34(28(36)31-25-9-5-4-6-10-25)22-24(23)12-15-32-17-19-33(20-18-32)26-11-7-8-14-30-26/h7-8,11,14,23-25H,4-6,9-10,12-13,15-22H2,1-3H3,(H,31,36)
• InChIKey: SORRSARXWSGCOA-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate (CID 74576665) is tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(C(=O)NC2CCCCC2)CC1CCN1CCN(c2ccccn2)CC1.

What is the InChIKey of tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?

The InChIKey is SORRSARXWSGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O3/c1-29(2,3)37-27(35)21-23-13-16-34(28(36)31-25-9-5-4-6-10-25)22-24(23)12-15-32-17-19-33(20-18-32)26-11-7-8-14-30-26/h7-8,11,14,23-25H,4-6,9-10,12-13,15-22H2,1-3H3,(H,31,36).

What are the key properties of tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate?

tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate has a molecular weight of 513.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 74576665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).