2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C23H28N6O2 — CID 135142705

About 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142705) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• PubChem CID: 135142705
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1CCC(n2c(CC(=O)N3CCC(O)CC3)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C23H28N6O2/c24-9-5-15-1-3-16(4-2-15)29-20(13-21(31)28-11-7-17(30)8-12-28)27-19-14-26-23-18(22(19)29)6-10-25-23/h6,10,14-17,30H,1-5,7-8,11-13H2,(H,25,26)
• InChIKey: AATRYKZHNGYMOX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 110.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142705) is 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(CC(=O)N3CCC(O)CC3)nc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The InChIKey is AATRYKZHNGYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c24-9-5-15-1-3-16(4-2-15)29-20(13-21(31)28-11-7-17(30)8-12-28)27-19-14-26-23-18(22(19)29)6-10-25-23/h6,10,14-17,30H,1-5,7-8,11-13H2,(H,25,26).

What are the key properties of 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 420.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 135142705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).