2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide

C25H27N7O2 — CID 146193310

IUPAC2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCCOc3ccncc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C25H27N7O2/c26-9-5-17-1-3-18(4-2-17)32-22(31-21-16-30-25-20(24(21)32)8-12-29-25)15-23(33)28-13-14-34-19-6-10-27-11-7-19/h6-8,10-12,16-18H,1-5,13-15H2,(H,28,33)(H,29,30)
InChIKeyVWSVHIVHYKSSQL-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.69
Rot. Bonds8

About 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide

2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide (PubChem CID 146193310) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide
PubChem CID146193310
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCCOc3ccncc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C25H27N7O2/c26-9-5-17-1-3-18(4-2-17)32-22(31-21-16-30-25-20(24(21)32)8-12-29-25)15-23(33)28-13-14-34-19-6-10-27-11-7-19/h6-8,10-12,16-18H,1-5,13-15H2,(H,28,33)(H,29,30)
InChIKeyVWSVHIVHYKSSQL-UHFFFAOYSA-N
XLogP3.69
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide?
The IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide (CID 146193310) is 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide?
The canonical SMILES for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide is N#CCC1CCC(n2c(CC(=O)NCCOc3ccncc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide?
The InChIKey is VWSVHIVHYKSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c26-9-5-17-1-3-18(4-2-17)32-22(31-21-16-30-25-20(24(21)32)8-12-29-25)15-23(33)28-13-14-34-19-6-10-27-11-7-19/h6-8,10-12,16-18H,1-5,13-15H2,(H,28,33)(H,29,30).
What are the key properties of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide?
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide has a molecular weight of 457.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-pyridin-4-yloxyethyl)acetamide is sourced from PubChem (CID 146193310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).