13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C160H164FN49O5 — CID 161453581

IUPAC13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCCN1CCC(Nc2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.CCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CCN1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCOCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@@H]3CN4CCC3CC4)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCNC[C@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCCCC1
InChIInChI=1S/C20H22N6O.C20H22N6.2C18H20N6.C18H17N5O.C18H18N4O.C17H18N6.C16H14FN5O.C15H13N5O/c21-12-14-11-16-17(13-23-14)24-20-19(16)18(1-4-22-20)26-5-2-15(3-6-26)25-7-9-27-10-8-25;21-12-14-11-16-17(13-23-14)24-20-19(16)18(3-6-22-20)26-9-4-15(5-10-26)25-7-1-2-8-25;1-2-24-7-4-12(5-8-24)22-15-3-6-20-18-17(15)14-9-13(10-19)21-11-16(14)23-18;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;19-8-12-7-13-14(9-21-12)22-18-17(13)15(1-4-20-18)24-16-10-23-5-2-11(16)3-6-23;19-9-14-17(23-11-12-5-2-1-3-6-12)16-13-7-4-8-20-18(13)22-15(16)10-21-14;1-2-22-5-7-23(8-6-22)15-3-4-19-17-16(15)13-9-12(10-18)20-11-14(13)21-17;17-11-7-19-3-1-13(11)23-14-2-4-20-16-15(14)10-5-9(6-18)21-8-12(10)22-16;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/h1,4,11,13,15H,2-3,5-10H2,(H,22,24);3,6,11,13,15H,1-2,4-5,7-10H2,(H,22,24);3,6,9,11-12H,2,4-5,7-8H2,1H3,(H2,20,22,23);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);1,4,7,9,11,16H,2-3,5-6,10H2,(H,20,22);4,7-8,10,12H,1-3,5-6,11H2,(H,20,22);3-4,9,11H,2,5-8H2,1H3,(H,19,21);2,4-5,8,11,13,19H,1,3,7H2,(H,20,22);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;;;12-;16-;;;11-,13+;10-/m...01..11/s1
InChIKeyWAVVKPADHWRICG-VVDJZQGDSA-N
MW2872.41 g/mol
LogP23.23
Rot. Bonds20

About 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 161453581) has the molecular formula C160H164FN49O5 and a molecular weight of 2872.41 g/mol. Its IUPAC name is 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID161453581
Molecular FormulaC160H164FN49O5
Molecular Weight2872.41 g/mol
Exact Mass2870.41
IUPAC Name13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCCN1CCC(Nc2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.CCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CCN1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCOCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@@H]3CN4CCC3CC4)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCNC[C@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCCCC1
InChIInChI=1S/C20H22N6O.C20H22N6.2C18H20N6.C18H17N5O.C18H18N4O.C17H18N6.C16H14FN5O.C15H13N5O/c21-12-14-11-16-17(13-23-14)24-20-19(16)18(1-4-22-20)26-5-2-15(3-6-26)25-7-9-27-10-8-25;21-12-14-11-16-17(13-23-14)24-20-19(16)18(3-6-22-20)26-9-4-15(5-10-26)25-7-1-2-8-25;1-2-24-7-4-12(5-8-24)22-15-3-6-20-18-17(15)14-9-13(10-19)21-11-16(14)23-18;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;19-8-12-7-13-14(9-21-12)22-18-17(13)15(1-4-20-18)24-16-10-23-5-2-11(16)3-6-23;19-9-14-17(23-11-12-5-2-1-3-6-12)16-13-7-4-8-20-18(13)22-15(16)10-21-14;1-2-22-5-7-23(8-6-22)15-3-4-19-17-16(15)13-9-12(10-18)20-11-14(13)21-17;17-11-7-19-3-1-13(11)23-14-2-4-20-16-15(14)10-5-9(6-18)21-8-12(10)22-16;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/h1,4,11,13,15H,2-3,5-10H2,(H,22,24);3,6,11,13,15H,1-2,4-5,7-10H2,(H,22,24);3,6,9,11-12H,2,4-5,7-8H2,1H3,(H2,20,22,23);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);1,4,7,9,11,16H,2-3,5-6,10H2,(H,20,22);4,7-8,10,12H,1-3,5-6,11H2,(H,20,22);3-4,9,11H,2,5-8H2,1H3,(H,19,21);2,4-5,8,11,13,19H,1,3,7H2,(H,20,22);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;;;12-;16-;;;11-,13+;10-/m...01..11/s1
InChIKeyWAVVKPADHWRICG-VVDJZQGDSA-N
XLogP23.23
TPSA713.88 Ų
H-Bond Donors13
H-Bond Acceptors45
Rotatable Bonds20
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002872.41
LogP ≤ 523.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1045

Analyze 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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What is the IUPAC name of 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 161453581) is 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CCN1CCC(Nc2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.CCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.CCN1CCN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CC1.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CCC(N4CCOCC4)CC3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@@H](O)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@@H]3CN4CCC3CC4)c12.N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCNC[C@H]3F)c12.N#Cc1ncc2[nH]c3ncccc3c2c1OCC1CCCCC1.
What is the InChIKey of 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is WAVVKPADHWRICG-VVDJZQGDSA-N. The full InChI is InChI=1S/C20H22N6O.C20H22N6.2C18H20N6.C18H17N5O.C18H18N4O.C17H18N6.C16H14FN5O.C15H13N5O/c21-12-14-11-16-17(13-23-14)24-20-19(16)18(1-4-22-20)26-5-2-15(3-6-26)25-7-9-27-10-8-25;21-12-14-11-16-17(13-23-14)24-20-19(16)18(3-6-22-20)26-9-4-15(5-10-26)25-7-1-2-8-25;1-2-24-7-4-12(5-8-24)22-15-3-6-20-18-17(15)14-9-13(10-19)21-11-16(14)23-18;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;19-8-12-7-13-14(9-21-12)22-18-17(13)15(1-4-20-18)24-16-10-23-5-2-11(16)3-6-23;19-9-14-17(23-11-12-5-2-1-3-6-12)16-13-7-4-8-20-18(13)22-15(16)10-21-14;1-2-22-5-7-23(8-6-22)15-3-4-19-17-16(15)13-9-12(10-18)20-11-14(13)21-17;17-11-7-19-3-1-13(11)23-14-2-4-20-16-15(14)10-5-9(6-18)21-8-12(10)22-16;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/h1,4,11,13,15H,2-3,5-10H2,(H,22,24);3,6,11,13,15H,1-2,4-5,7-10H2,(H,22,24);3,6,9,11-12H,2,4-5,7-8H2,1H3,(H2,20,22,23);5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23);1,4,7,9,11,16H,2-3,5-6,10H2,(H,20,22);4,7-8,10,12H,1-3,5-6,11H2,(H,20,22);3-4,9,11H,2,5-8H2,1H3,(H,19,21);2,4-5,8,11,13,19H,1,3,7H2,(H,20,22);1,3,5,7,10,21H,2,4,8H2,(H,17,19)/t;;;12-;16-;;;11-,13+;10-/m...01..11/s1.
What are the key properties of 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 2872.41 g/mol, XLogP of 23.23, 20 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;3-(cyclohexylmethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;13-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[[(3S)-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-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3R)-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-morpholin-4-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 161453581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).