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

C23H24N8O — CID 135142637

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-(pyrimidin-4-ylmethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCc3ccncn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H24N8O/c24-8-5-15-1-3-17(4-2-15)31-20(11-21(32)27-12-16-6-9-25-14-29-16)30-19-13-28-23-18(22(19)31)7-10-26-23/h6-7,9-10,13-15,17H,1-5,11-12H2,(H,26,28)(H,27,32)
InChIKeyFBMPIPDDIOMXIM-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.21
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-(pyrimidin-4-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-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 135142637) has the molecular formula C23H24N8O and a molecular weight of 428.50 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-(pyrimidin-4-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-(pyrimidin-4-ylmethyl)acetamide
PubChem CID135142637
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
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-(pyrimidin-4-ylmethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCc3ccncn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H24N8O/c24-8-5-15-1-3-17(4-2-15)31-20(11-21(32)27-12-16-6-9-25-14-29-16)30-19-13-28-23-18(22(19)31)7-10-26-23/h6-7,9-10,13-15,17H,1-5,11-12H2,(H,26,28)(H,27,32)
InChIKeyFBMPIPDDIOMXIM-UHFFFAOYSA-N
XLogP3.21
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(pyrimidin-4-ylmethyl)acetamide with MolForge

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Related Compounds

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-[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-(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
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
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]-2-methylpropanimidamide
CID 175972297
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
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-[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
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-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541

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-(pyrimidin-4-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-(pyrimidin-4-ylmethyl)acetamide (CID 135142637) 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-(pyrimidin-4-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-(pyrimidin-4-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-(pyrimidin-4-ylmethyl)acetamide is N#CCC1CCC(n2c(CC(=O)NCc3ccncn3)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-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is FBMPIPDDIOMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c24-8-5-15-1-3-17(4-2-15)31-20(11-21(32)27-12-16-6-9-25-14-29-16)30-19-13-28-23-18(22(19)31)7-10-26-23/h6-7,9-10,13-15,17H,1-5,11-12H2,(H,26,28)(H,27,32).
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-(pyrimidin-4-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-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 428.50 g/mol, XLogP of 3.21, 6 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-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 135142637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).