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

C26H28N6O2 — CID 167174973

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-[4-(hydroxymethyl)phenyl]acetamide
SMILESN#CCC1CCC(Cn2c(CC(=O)Nc3ccc(CO)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C26H28N6O2/c27-11-9-17-1-3-18(4-2-17)15-32-23(13-24(34)30-20-7-5-19(16-33)6-8-20)31-22-14-29-26-21(25(22)32)10-12-28-26/h5-8,10,12,14,17-18,33H,1-4,9,13,15-16H2,(H,28,29)(H,30,34)
InChIKeyWZCVFDNBPNOKCO-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.31
Rot. Bonds7

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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]acetamide (PubChem CID 167174973) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]acetamide
PubChem CID167174973
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
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-[4-(hydroxymethyl)phenyl]acetamide
SMILESN#CCC1CCC(Cn2c(CC(=O)Nc3ccc(CO)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C26H28N6O2/c27-11-9-17-1-3-18(4-2-17)15-32-23(13-24(34)30-20-7-5-19(16-33)6-8-20)31-22-14-29-26-21(25(22)32)10-12-28-26/h5-8,10,12,14,17-18,33H,1-4,9,13,15-16H2,(H,28,29)(H,30,34)
InChIKeyWZCVFDNBPNOKCO-UHFFFAOYSA-N
XLogP4.31
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(hydroxymethyl)phenyl]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-(2-methoxyethyl)acetamide
CID 167174839
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-[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
2-[3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-phenylacetamide
CID 135125413
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-(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-[[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
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
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 137297629
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

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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]acetamide (CID 167174973) 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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]acetamide is N#CCC1CCC(Cn2c(CC(=O)Nc3ccc(CO)cc3)nc3cnc4[nH]ccc4c32)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-[4-(hydroxymethyl)phenyl]acetamide?
The InChIKey is WZCVFDNBPNOKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c27-11-9-17-1-3-18(4-2-17)15-32-23(13-24(34)30-20-7-5-19(16-33)6-8-20)31-22-14-29-26-21(25(22)32)10-12-28-26/h5-8,10,12,14,17-18,33H,1-4,9,13,15-16H2,(H,28,29)(H,30,34).
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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.31, 7 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]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 is sourced from PubChem (CID 167174973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).