2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene

C68H68N16O2 — CID 158362088

IUPAC2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESCc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1
InChIInChI=1S/C25H23N5O.C22H25N5O.C21H20N6/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20;1-14-3-2-4-18(25-14)21-20(16-9-10-23-19(13-16)24-11-12-28)22-15-5-7-17(8-6-15)27(22)26-21;1-13-3-2-4-17(24-13)20-19(15-7-10-18-22-12-23-26(18)11-15)21-14-5-8-16(9-6-14)27(21)25-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31);2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24);2-4,7,10-12,14,16H,5-6,8-9H2,1H3
InChIKeyGTPCTBFLSVZYSB-UHFFFAOYSA-N
MW1141.40 g/mol
LogP12.89
Rot. Bonds10

About 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene

2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene (PubChem CID 158362088) has the molecular formula C68H68N16O2 and a molecular weight of 1141.40 g/mol. Its IUPAC name is 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene.

Molecular Properties

Compound Name2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene
PubChem CID158362088
Molecular FormulaC68H68N16O2
Molecular Weight1141.40 g/mol
Exact Mass1140.57
IUPAC Name2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESCc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1
InChIInChI=1S/C25H23N5O.C22H25N5O.C21H20N6/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20;1-14-3-2-4-18(25-14)21-20(16-9-10-23-19(13-16)24-11-12-28)22-15-5-7-17(8-6-15)27(22)26-21;1-13-3-2-4-17(24-13)20-19(15-7-10-18-22-12-23-26(18)11-15)21-14-5-8-16(9-6-14)27(21)25-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31);2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24);2-4,7,10-12,14,16H,5-6,8-9H2,1H3
InChIKeyGTPCTBFLSVZYSB-UHFFFAOYSA-N
XLogP12.89
TPSA223.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.40
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene with MolForge

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Related Compounds

N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804
N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 118538831
4-{3-Isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-(2-morpholinoethylamino)benzamide
CID 49872081
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-7-carboxamide
CID 86275489
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxamide
CID 117620596
US11459329, Example 31
CID 149661681
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-1-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465681
5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-(2-((1R,4S)-3-((6-methylpyridin-2-yl)carbamoyl)-2-azabicyclo[2.2.1] heptan-2-yl)-2-oxoethyl)-1H-indole-3-carboxamide
CID 126654094
1-Methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
CID 87606159
1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 87606160
2-[3-[7-Amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
CID 91034092
1-[2-[4-Fluoro-2-[hydroxy-[(6-methyl-2-pyridin-2-ylimidazo[1,2-a]pyridin-8-yl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 132033877

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene (CID 158362088) is 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene.
What is the SMILES notation for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The canonical SMILES for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene is Cc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2)C2CCC3CC2)n1.Cc1cccc(-c2nn3c(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1.
What is the InChIKey of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The InChIKey is GTPCTBFLSVZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O.C22H25N5O.C21H20N6/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20;1-14-3-2-4-18(25-14)21-20(16-9-10-23-19(13-16)24-11-12-28)22-15-5-7-17(8-6-15)27(22)26-21;1-13-3-2-4-17(24-13)20-19(15-7-10-18-22-12-23-26(18)11-15)21-14-5-8-16(9-6-14)27(21)25-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31);2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24);2-4,7,10-12,14,16H,5-6,8-9H2,1H3.
What are the key properties of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene?
2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene has a molecular weight of 1141.40 g/mol, XLogP of 12.89, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol;6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide;4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene is sourced from PubChem (CID 158362088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).