2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C21H22N6O — CID 135142663

IUPAC2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESCc1nc(C)c(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)o1
InChIInChI=1S/C21H22N6O/c1-12-19(28-13(2)25-12)21-26-17-11-24-20-16(8-10-23-20)18(17)27(21)15-5-3-14(4-6-15)7-9-22/h8,10-11,14-15H,3-7H2,1-2H3,(H,23,24)
InChIKeyBJBCPAKXBRKQPV-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.83
Rot. Bonds3

About 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142663) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID135142663
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESCc1nc(C)c(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)o1
InChIInChI=1S/C21H22N6O/c1-12-19(28-13(2)25-12)21-26-17-11-24-20-16(8-10-23-20)18(17)27(21)15-5-3-14(4-6-15)7-9-22/h8,10-11,14-15H,3-7H2,1-2H3,(H,23,24)
InChIKeyBJBCPAKXBRKQPV-UHFFFAOYSA-N
XLogP4.83
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Related Compounds

Lorpucitinib
CID 134611548
N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611545
N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611580
N-[[4-(aminomethyl)oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53323182
4-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 136491478
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-9H-purine
CID 118556905
US10981911, Example 36
CID 135126075
US10981911, Example 117
CID 135142456
US10981911, Example 49
CID 135142627
US10981911, Example 84
CID 135142727
US10981911, Example 113
CID 135142734
US10981911, Example 114
CID 135142861

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142663) is 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is Cc1nc(C)c(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)o1.
What is the InChIKey of 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is BJBCPAKXBRKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-12-19(28-13(2)25-12)21-26-17-11-24-20-16(8-10-23-20)18(17)27(21)15-5-3-14(4-6-15)7-9-22/h8,10-11,14-15H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 374.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 135142663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).