13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C134H130F4N42O5 — CID 159216822

IUPAC13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC[C@@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CNC1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1NC1CCN(CCC(F)(F)F)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCNC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCNC1
InChIInChI=1S/C19H19F3N6.C18H20N6.C17H15FN4O.C17H18N6.3C16H15N5O.C15H13N5O/c20-19(21,22)5-9-28-7-3-12(4-8-28)26-17-14(10-23)25-11-15-16(17)13-2-1-6-24-18(13)27-15;1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18;18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17;1-19-11-3-6-23(7-4-11)15-2-5-20-17-16(15)13-8-12(9-18)21-10-14(13)22-17;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12;17-7-12-15(22-10-3-1-5-18-8-10)14-11-4-2-6-19-16(11)21-13(14)9-20-12;17-6-12-15(22-9-10-3-5-18-7-10)14-11-2-1-4-19-16(11)21-13(14)8-20-12;16-6-9-5-11-12(7-18-9)19-15-14(11)13(1-3-17-15)20-4-2-10(21)8-20/h1-2,6,11-12,26H,3-5,7-9H2,(H,24,27);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);5-7,9,12,14H,1-4H2,(H,20,22);2,5,8,10-11,19H,3-4,6-7H2,1H3,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21);2,4,6,9-10,18H,1,3,5,8H2,(H,19,21);1-2,4,8,10,18H,3,5,7,9H2,(H,19,21);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;12-;12-,14-;;2*10-;;10-/m.10.10.0/s1
InChIKeyKREHUAZUHBRWQQ-MLJUZUQBSA-N
MW2484.79 g/mol
LogP20.26
Rot. Bonds20

About 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 159216822) has the molecular formula C134H130F4N42O5 and a molecular weight of 2484.79 g/mol. Its IUPAC name is 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID159216822
Molecular FormulaC134H130F4N42O5
Molecular Weight2484.79 g/mol
Exact Mass2483.11
IUPAC Name13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC[C@@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CNC1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1NC1CCN(CCC(F)(F)F)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCNC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCNC1
InChIInChI=1S/C19H19F3N6.C18H20N6.C17H15FN4O.C17H18N6.3C16H15N5O.C15H13N5O/c20-19(21,22)5-9-28-7-3-12(4-8-28)26-17-14(10-23)25-11-15-16(17)13-2-1-6-24-18(13)27-15;1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18;18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17;1-19-11-3-6-23(7-4-11)15-2-5-20-17-16(15)13-8-12(9-18)21-10-14(13)22-17;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12;17-7-12-15(22-10-3-1-5-18-8-10)14-11-4-2-6-19-16(11)21-13(14)9-20-12;17-6-12-15(22-9-10-3-5-18-7-10)14-11-2-1-4-19-16(11)21-13(14)8-20-12;16-6-9-5-11-12(7-18-9)19-15-14(11)13(1-3-17-15)20-4-2-10(21)8-20/h1-2,6,11-12,26H,3-5,7-9H2,(H,24,27);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);5-7,9,12,14H,1-4H2,(H,20,22);2,5,8,10-11,19H,3-4,6-7H2,1H3,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21);2,4,6,9-10,18H,1,3,5,8H2,(H,19,21);1-2,4,8,10,18H,3,5,7,9H2,(H,19,21);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;12-;12-,14-;;2*10-;;10-/m.10.10.0/s1
InChIKeyKREHUAZUHBRWQQ-MLJUZUQBSA-N
XLogP20.26
TPSA665.17 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002484.79
LogP ≤ 520.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-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 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 159216822) is 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-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 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC[C@@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CNC1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1NC1CCN(CCC(F)(F)F)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCNC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC[C@H]1CCCN1.N#Cc1ncc2[nH]c3ncccc3c2c1O[C@H]1CCCNC1.
What is the InChIKey of 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is KREHUAZUHBRWQQ-MLJUZUQBSA-N. The full InChI is InChI=1S/C19H19F3N6.C18H20N6.C17H15FN4O.C17H18N6.3C16H15N5O.C15H13N5O/c20-19(21,22)5-9-28-7-3-12(4-8-28)26-17-14(10-23)25-11-15-16(17)13-2-1-6-24-18(13)27-15;1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18;18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17;1-19-11-3-6-23(7-4-11)15-2-5-20-17-16(15)13-8-12(9-18)21-10-14(13)22-17;17-7-12-15(22-9-10-3-1-5-18-10)14-11-4-2-6-19-16(11)21-13(14)8-20-12;17-7-12-15(22-10-3-1-5-18-8-10)14-11-4-2-6-19-16(11)21-13(14)9-20-12;17-6-12-15(22-9-10-3-5-18-7-10)14-11-2-1-4-19-16(11)21-13(14)8-20-12;16-6-9-5-11-12(7-18-9)19-15-14(11)13(1-3-17-15)20-4-2-10(21)8-20/h1-2,6,11-12,26H,3-5,7-9H2,(H,24,27);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);5-7,9,12,14H,1-4H2,(H,20,22);2,5,8,10-11,19H,3-4,6-7H2,1H3,(H,20,22);2,4,6,8,10,18H,1,3,5,9H2,(H,19,21);2,4,6,9-10,18H,1,3,5,8H2,(H,19,21);1-2,4,8,10,18H,3,5,7,9H2,(H,19,21);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;12-;12-,14-;;2*10-;;10-/m.10.10.0/s1.
What are the key properties of 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-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 2484.79 g/mol, XLogP of 20.26, 20 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(3R)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[4-(methylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-[(3S)-piperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2R)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(pyrrolidin-3-ylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-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 159216822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).