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

C22H26N6O — CID 135142627

IUPAC2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(CC(=O)N3CCCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H26N6O/c23-9-7-15-3-5-16(6-4-15)28-19(13-20(29)27-11-1-2-12-27)26-18-14-25-22-17(21(18)28)8-10-24-22/h8,10,14-16H,1-7,11-13H2,(H,24,25)
InChIKeyVEPPHPJVFXUYOF-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-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-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142627) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID135142627
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(CC(=O)N3CCCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H26N6O/c23-9-7-15-3-5-16(6-4-15)28-19(13-20(29)27-11-1-2-12-27)26-18-14-25-22-17(21(18)28)8-10-24-22/h8,10,14-16H,1-7,11-13H2,(H,24,25)
InChIKeyVEPPHPJVFXUYOF-UHFFFAOYSA-N
XLogP3.72
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-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-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142627) is 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-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-oxo-2-pyrrolidin-1-ylethyl)-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-oxo-2-pyrrolidin-1-ylethyl)-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)N3CCCC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is VEPPHPJVFXUYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c23-9-7-15-3-5-16(6-4-15)28-19(13-20(29)27-11-1-2-12-27)26-18-14-25-22-17(21(18)28)8-10-24-22/h8,10,14-16H,1-7,11-13H2,(H,24,25).
What are the key properties of 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-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-oxo-2-pyrrolidin-1-ylethyl)-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 390.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-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 135142627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).