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

C22H28N6O2 — CID 167174839

IUPAC2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1CC1CCC(CC#N)CC1
InChIInChI=1S/C22H28N6O2/c1-30-11-10-24-20(29)12-19-27-18-13-26-22-17(7-9-25-22)21(18)28(19)14-16-4-2-15(3-5-16)6-8-23/h7,9,13,15-16H,2-6,10-12,14H2,1H3,(H,24,29)(H,25,26)
InChIKeyVLPDBWVNZSLEPK-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.94
Rot. Bonds8

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

2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 167174839) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID167174839
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1CC1CCC(CC#N)CC1
InChIInChI=1S/C22H28N6O2/c1-30-11-10-24-20(29)12-19-27-18-13-26-22-17(7-9-25-22)21(18)28(19)14-16-4-2-15(3-5-16)6-8-23/h7,9,13,15-16H,2-6,10-12,14H2,1H3,(H,24,29)(H,25,26)
InChIKeyVLPDBWVNZSLEPK-UHFFFAOYSA-N
XLogP2.94
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[4-(hydroxymethyl)phenyl]acetamide
CID 167174973
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
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-(pyrimidin-4-ylmethyl)acetamide
CID 135142637
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
N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 163800455
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]ethanesulfonamide
CID 163926356
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
N-(2,2-dimethylpropyl)-2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetamide
CID 135142881
2-[3-[4-(cyanomethyl)cyclohexyl]-12-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 135142973
2-[4-[4-[4-(trimethyl-λ4-sulfanyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146212959
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide
CID 135143030
2-[12-bromo-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-hydroxy-2-methylpropyl)acetamide
CID 135143164

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide (CID 167174839) is 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1CC1CCC(CC#N)CC1.
What is the InChIKey of 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is VLPDBWVNZSLEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-30-11-10-24-20(29)12-19-27-18-13-26-22-17(7-9-25-22)21(18)28(19)14-16-4-2-15(3-5-16)6-8-23/h7,9,13,15-16H,2-6,10-12,14H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide?
2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(cyanomethyl)cyclohexyl]methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 167174839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).