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

C26H26N6O — CID 135125413

IUPAC2-[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
SMILESN#CCC12CCC(n3c(CC(=O)Nc4ccccc4)nc4cnc5[nH]ccc5c43)(CC1)CC2
InChIInChI=1S/C26H26N6O/c27-14-13-25-7-10-26(11-8-25,12-9-25)32-21(16-22(33)30-18-4-2-1-3-5-18)31-20-17-29-24-19(23(20)32)6-15-28-24/h1-6,15,17H,7-13,16H2,(H,28,29)(H,30,33)
InChIKeyDHPKQSLHIJVITH-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.06
Rot. Bonds5

About 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

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 (PubChem CID 135125413) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135125413
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-[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
SMILESN#CCC12CCC(n3c(CC(=O)Nc4ccccc4)nc4cnc5[nH]ccc5c43)(CC1)CC2
InChIInChI=1S/C26H26N6O/c27-14-13-25-7-10-26(11-8-25,12-9-25)32-21(16-22(33)30-18-4-2-1-3-5-18)31-20-17-29-24-19(23(20)32)6-15-28-24/h1-6,15,17H,7-13,16H2,(H,28,29)(H,30,33)
InChIKeyDHPKQSLHIJVITH-UHFFFAOYSA-N
XLogP5.06
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
ethyl 2-[10-(benzenesulfonyl)-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]acetate
CID 135126514
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
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]-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
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-[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-(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
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-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 135142932
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
4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile
CID 174355075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC12CCC(n3c(CC(=O)Nc4ccccc4)nc4cnc5[nH]ccc5c43)(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is DHPKQSLHIJVITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c27-14-13-25-7-10-26(11-8-25,12-9-25)32-21(16-22(33)30-18-4-2-1-3-5-18)31-20-17-29-24-19(23(20)32)6-15-28-24/h1-6,15,17H,7-13,16H2,(H,28,29)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 438.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135125413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).