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

C23H28N6O2 — CID 167174968

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

2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile (PubChem CID 167174968) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile
• PubChem CID: 167174968
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile
• SMILES: N#CCC1CCC(Cn2c(CC(=O)N3CC[C@@H](O)C3)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C23H28N6O2/c24-8-5-15-1-3-16(4-2-15)13-29-20(11-21(31)28-10-7-17(30)14-28)27-19-12-26-23-18(22(19)29)6-9-25-23/h6,9,12,15-17,30H,1-5,7,10-11,13-14H2,(H,25,26)/t15?,16?,17-/m1/s1
• InChIKey: DDTFVSHMYCPUTJ-OFLPRAFFSA-N
• XLogP: 2.77
• TPSA: 110.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile (CID 167174968) is 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile.

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

The canonical SMILES for 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile is N#CCC1CCC(Cn2c(CC(=O)N3CC[C@@H](O)C3)nc3cnc4[nH]ccc4c32)CC1.

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

The InChIKey is DDTFVSHMYCPUTJ-OFLPRAFFSA-N. The full InChI is InChI=1S/C23H28N6O2/c24-8-5-15-1-3-16(4-2-15)13-29-20(11-21(31)28-10-7-17(30)14-28)27-19-12-26-23-18(22(19)29)6-9-25-23/h6,9,12,15-17,30H,1-5,7,10-11,13-14H2,(H,25,26)/t15?,16?,17-/m1/s1.

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

2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile has a molecular weight of 420.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 167174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).