12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C157H143Cl2N37OS2 — CID 159799339

IUPAC12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1.CCc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc(CC)c1CN1CCCCC1.COc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1CCCCC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(Cl)c(CN4CCCCC4)c(Cl)c3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc4c(s3)CNCC4)cc12
InChIInChI=1S/C27H29N5.C25H25N5.C24H23N5O.C23H19Cl2N5.C21H17N5.C20H18N6S.C17H12N6S/c1-3-18-10-20(11-19(4-2)25(18)17-32-8-6-5-7-9-32)21-12-24-23-13-22(14-28)29-16-26(23)31-27(24)30-15-21;1-25(2,30-10-4-3-5-11-30)19-8-6-17(7-9-19)18-12-22-21-13-20(14-26)27-16-23(21)29-24(22)28-15-18;1-30-23-10-16(5-6-17(23)15-29-7-3-2-4-8-29)18-9-21-20-11-19(12-25)26-14-22(20)28-24(21)27-13-18;24-20-7-14(8-21(25)19(20)13-30-4-2-1-3-5-30)15-6-18-17-9-16(10-26)27-12-22(17)29-23(18)28-11-15;22-10-17-9-18-19-8-16(11-24-21(19)25-20(18)12-23-17)15-4-2-14(3-5-15)13-26-6-1-7-26;21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26;18-5-10-4-11-12-3-9(6-21-16(12)22-14(11)7-20-10)17-23-13-1-2-19-8-15(13)24-17/h10-13,15-16H,3-9,17H2,1-2H3,(H,30,31);6-9,12-13,15-16H,3-5,10-11H2,1-2H3,(H,28,29);5-6,9-11,13-14H,2-4,7-8,15H2,1H3,(H,27,28);6-9,11-12H,1-5,13H2,(H,28,29);2-5,8-9,11-12H,1,6-7,13H2,(H,24,25);6-7,9-10,12H,1-5,11H2,(H,23,25);3-4,6-7,19H,1-2,8H2,(H,21,22)
InChIKeyNJOVNYQFXKZJOS-UHFFFAOYSA-N
MW2699.17 g/mol
LogP32.42
Rot. Bonds22

About 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 159799339) has the molecular formula C157H143Cl2N37OS2 and a molecular weight of 2699.17 g/mol. Its IUPAC name is 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID159799339
Molecular FormulaC157H143Cl2N37OS2
Molecular Weight2699.17 g/mol
Exact Mass2696.11
IUPAC Name12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1.CCc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc(CC)c1CN1CCCCC1.COc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1CCCCC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(Cl)c(CN4CCCCC4)c(Cl)c3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc4c(s3)CNCC4)cc12
InChIInChI=1S/C27H29N5.C25H25N5.C24H23N5O.C23H19Cl2N5.C21H17N5.C20H18N6S.C17H12N6S/c1-3-18-10-20(11-19(4-2)25(18)17-32-8-6-5-7-9-32)21-12-24-23-13-22(14-28)29-16-26(23)31-27(24)30-15-21;1-25(2,30-10-4-3-5-11-30)19-8-6-17(7-9-19)18-12-22-21-13-20(14-26)27-16-23(21)29-24(22)28-15-18;1-30-23-10-16(5-6-17(23)15-29-7-3-2-4-8-29)18-9-21-20-11-19(12-25)26-14-22(20)28-24(21)27-13-18;24-20-7-14(8-21(25)19(20)13-30-4-2-1-3-5-30)15-6-18-17-9-16(10-26)27-12-22(17)29-23(18)28-11-15;22-10-17-9-18-19-8-16(11-24-21(19)25-20(18)12-23-17)15-4-2-14(3-5-15)13-26-6-1-7-26;21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26;18-5-10-4-11-12-3-9(6-21-16(12)22-14(11)7-20-10)17-23-13-1-2-19-8-15(13)24-17/h10-13,15-16H,3-9,17H2,1-2H3,(H,30,31);6-9,12-13,15-16H,3-5,10-11H2,1-2H3,(H,28,29);5-6,9-11,13-14H,2-4,7-8,15H2,1H3,(H,27,28);6-9,11-12H,1-5,13H2,(H,28,29);2-5,8-9,11-12H,1,6-7,13H2,(H,24,25);6-7,9-10,12H,1-5,11H2,(H,23,25);3-4,6-7,19H,1-2,8H2,(H,21,22)
InChIKeyNJOVNYQFXKZJOS-UHFFFAOYSA-N
XLogP32.42
TPSA524.00 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002699.17
LogP ≤ 532.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 159799339) is 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1.CCc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc(CC)c1CN1CCCCC1.COc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1CCCCC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(Cl)c(CN4CCCCC4)c(Cl)c3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc4c(s3)CNCC4)cc12.
What is the InChIKey of 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is NJOVNYQFXKZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5.C25H25N5.C24H23N5O.C23H19Cl2N5.C21H17N5.C20H18N6S.C17H12N6S/c1-3-18-10-20(11-19(4-2)25(18)17-32-8-6-5-7-9-32)21-12-24-23-13-22(14-28)29-16-26(23)31-27(24)30-15-21;1-25(2,30-10-4-3-5-11-30)19-8-6-17(7-9-19)18-12-22-21-13-20(14-26)27-16-23(21)29-24(22)28-15-18;1-30-23-10-16(5-6-17(23)15-29-7-3-2-4-8-29)18-9-21-20-11-19(12-25)26-14-22(20)28-24(21)27-13-18;24-20-7-14(8-21(25)19(20)13-30-4-2-1-3-5-30)15-6-18-17-9-16(10-26)27-12-22(17)29-23(18)28-11-15;22-10-17-9-18-19-8-16(11-24-21(19)25-20(18)12-23-17)15-4-2-14(3-5-15)13-26-6-1-7-26;21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26;18-5-10-4-11-12-3-9(6-21-16(12)22-14(11)7-20-10)17-23-13-1-2-19-8-15(13)24-17/h10-13,15-16H,3-9,17H2,1-2H3,(H,30,31);6-9,12-13,15-16H,3-5,10-11H2,1-2H3,(H,28,29);5-6,9-11,13-14H,2-4,7-8,15H2,1H3,(H,27,28);6-9,11-12H,1-5,13H2,(H,28,29);2-5,8-9,11-12H,1,6-7,13H2,(H,24,25);6-7,9-10,12H,1-5,11H2,(H,23,25);3-4,6-7,19H,1-2,8H2,(H,21,22).
What are the key properties of 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 2699.17 g/mol, XLogP of 32.42, 22 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(azetidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-dichloro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(2-piperidin-1-ylpropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 159799339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).