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-(1H-imidazol-2-ylmethyl)acetamide

C22H24N8O — CID 135126075

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-(1H-imidazol-2-ylmethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCc3ncc[nH]3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H24N8O/c23-7-5-14-1-3-15(4-2-14)30-19(11-20(31)27-13-18-24-9-10-25-18)29-17-12-28-22-16(21(17)30)6-8-26-22/h6,8-10,12,14-15H,1-5,11,13H2,(H,24,25)(H,26,28)(H,27,31)
InChIKeyCBVPDJRQJISLMN-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.14
Rot. Bonds6

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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)acetamide (PubChem CID 135126075) has the molecular formula C22H24N8O and a molecular weight of 416.49 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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)acetamide
PubChem CID135126075
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
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-(1H-imidazol-2-ylmethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCc3ncc[nH]3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H24N8O/c23-7-5-14-1-3-15(4-2-14)30-19(11-20(31)27-13-18-24-9-10-25-18)29-17-12-28-22-16(21(17)30)6-8-26-22/h6,8-10,12,14-15H,1-5,11,13H2,(H,24,25)(H,26,28)(H,27,31)
InChIKeyCBVPDJRQJISLMN-UHFFFAOYSA-N
XLogP3.14
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)acetamide (CID 135126075) 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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)acetamide is N#CCC1CCC(n2c(CC(=O)NCc3ncc[nH]3)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-(1H-imidazol-2-ylmethyl)acetamide?
The InChIKey is CBVPDJRQJISLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c23-7-5-14-1-3-15(4-2-14)30-19(11-20(31)27-13-18-24-9-10-25-18)29-17-12-28-22-16(21(17)30)6-8-26-22/h6,8-10,12,14-15H,1-5,11,13H2,(H,24,25)(H,26,28)(H,27,31).
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-(1H-imidazol-2-ylmethyl)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-(1H-imidazol-2-ylmethyl)acetamide has a molecular weight of 416.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-imidazol-2-ylmethyl)acetamide is sourced from PubChem (CID 135126075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).