12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C142H143ClFN41O7 — CID 157224115

IUPAC12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(Cl)cc4c23)CC1.CN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(F)cc4c23)CC1.Cn1cc(-c2cc3c(cn2)[nH]c2nccc(O[C@@H]4CCCNC4)c23)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCC(N2CCOCC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCCCC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCCCC1
InChIInChI=1S/C20H22N6O.C19H20N6O.C19H21N5O.C18H18ClN5O.C17H16FN5O.C17H16N4O.C16H15N5O.C16H15N5/c21-12-16-19(18-15-2-1-5-22-20(15)24-17(18)13-23-16)26-6-3-14(4-7-26)25-8-10-27-11-9-25;1-25-11-12(8-23-25)15-7-14-16(10-22-15)24-19-18(14)17(4-6-21-19)26-13-3-2-5-20-9-13;1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16;1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15;1-23-4-2-11(3-5-23)24-16-13(7-19)20-9-14-15(16)12-6-10(18)8-21-17(12)22-14;18-9-13-16(22-11-5-2-1-3-6-11)15-12-7-4-8-19-17(12)21-14(15)10-20-13;1-2-21-8-10(9-21)22-15-12(6-17)19-7-13-14(15)11-4-3-5-18-16(11)20-13;17-9-12-15(21-7-2-1-3-8-21)14-11-5-4-6-18-16(11)20-13(14)10-19-12/h1-2,5,13-14H,3-4,6-11H2,(H,22,24);4,6-8,10-11,13,20H,2-3,5,9H2,1H3,(H,21,24);8,10-11,13H,3-7H2,1-2H3,(H,22,23);7,9-10,12H,2-6H2,1H3,(H,22,23);6,8-9,11H,2-5H2,1H3,(H,21,22);4,7-8,10-11H,1-3,5-6H2,(H,19,21);3-5,7,10H,2,8-9H2,1H3,(H,18,20);4-6,10H,1-3,7-8H2,(H,18,20)/t;13-;;;;;;/m.1....../s1
InChIKeyATIMCXJPSRRIPF-RCDPZMLMSA-N
MW2590.44 g/mol
LogP22.91
Rot. Bonds19

About 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 157224115) has the molecular formula C142H143ClFN41O7 and a molecular weight of 2590.44 g/mol. Its IUPAC name is 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID157224115
Molecular FormulaC142H143ClFN41O7
Molecular Weight2590.44 g/mol
Exact Mass2588.18
IUPAC Name12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(Cl)cc4c23)CC1.CN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(F)cc4c23)CC1.Cn1cc(-c2cc3c(cn2)[nH]c2nccc(O[C@@H]4CCCNC4)c23)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCC(N2CCOCC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCCCC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCCCC1
InChIInChI=1S/C20H22N6O.C19H20N6O.C19H21N5O.C18H18ClN5O.C17H16FN5O.C17H16N4O.C16H15N5O.C16H15N5/c21-12-16-19(18-15-2-1-5-22-20(15)24-17(18)13-23-16)26-6-3-14(4-7-26)25-8-10-27-11-9-25;1-25-11-12(8-23-25)15-7-14-16(10-22-15)24-19-18(14)17(4-6-21-19)26-13-3-2-5-20-9-13;1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16;1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15;1-23-4-2-11(3-5-23)24-16-13(7-19)20-9-14-15(16)12-6-10(18)8-21-17(12)22-14;18-9-13-16(22-11-5-2-1-3-6-11)15-12-7-4-8-19-17(12)21-14(15)10-20-13;1-2-21-8-10(9-21)22-15-12(6-17)19-7-13-14(15)11-4-3-5-18-16(11)20-13;17-9-12-15(21-7-2-1-3-8-21)14-11-5-4-6-18-16(11)20-13(14)10-19-12/h1-2,5,13-14H,3-4,6-11H2,(H,22,24);4,6-8,10-11,13,20H,2-3,5,9H2,1H3,(H,21,24);8,10-11,13H,3-7H2,1-2H3,(H,22,23);7,9-10,12H,2-6H2,1H3,(H,22,23);6,8-9,11H,2-5H2,1H3,(H,21,22);4,7-8,10-11H,1-3,5-6H2,(H,19,21);3-5,7,10H,2,8-9H2,1H3,(H,18,20);4-6,10H,1-3,7-8H2,(H,18,20)/t;13-;;;;;;/m.1....../s1
InChIKeyATIMCXJPSRRIPF-RCDPZMLMSA-N
XLogP22.91
TPSA616.23 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds19
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.44
LogP ≤ 522.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Analyze 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 157224115) is 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(Cl)cc4c23)CC1.CN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(F)cc4c23)CC1.Cn1cc(-c2cc3c(cn2)[nH]c2nccc(O[C@@H]4CCCNC4)c23)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCC(N2CCOCC2)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1N1CCCCC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCCCC1.
What is the InChIKey of 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is ATIMCXJPSRRIPF-RCDPZMLMSA-N. The full InChI is InChI=1S/C20H22N6O.C19H20N6O.C19H21N5O.C18H18ClN5O.C17H16FN5O.C17H16N4O.C16H15N5O.C16H15N5/c21-12-16-19(18-15-2-1-5-22-20(15)24-17(18)13-23-16)26-6-3-14(4-7-26)25-8-10-27-11-9-25;1-25-11-12(8-23-25)15-7-14-16(10-22-15)24-19-18(14)17(4-6-21-19)26-13-3-2-5-20-9-13;1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16;1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15;1-23-4-2-11(3-5-23)24-16-13(7-19)20-9-14-15(16)12-6-10(18)8-21-17(12)22-14;18-9-13-16(22-11-5-2-1-3-6-11)15-12-7-4-8-19-17(12)21-14(15)10-20-13;1-2-21-8-10(9-21)22-15-12(6-17)19-7-13-14(15)11-4-3-5-18-16(11)20-13;17-9-12-15(21-7-2-1-3-8-21)14-11-5-4-6-18-16(11)20-13(14)10-19-12/h1-2,5,13-14H,3-4,6-11H2,(H,22,24);4,6-8,10-11,13,20H,2-3,5,9H2,1H3,(H,21,24);8,10-11,13H,3-7H2,1-2H3,(H,22,23);7,9-10,12H,2-6H2,1H3,(H,22,23);6,8-9,11H,2-5H2,1H3,(H,21,22);4,7-8,10-11H,1-3,5-6H2,(H,19,21);3-5,7,10H,2,8-9H2,1H3,(H,18,20);4-6,10H,1-3,7-8H2,(H,18,20)/t;13-;;;;;;/m.1....../s1.
What are the key properties of 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2590.44 g/mol, XLogP of 22.91, 19 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylazetidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-fluoro-3-(1-methylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;4-(1-methylpyrazol-4-yl)-13-[(3R)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 157224115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).