12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C170H166N36O5S — CID 159257078

IUPAC12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC1(C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CCO1.CCOc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1C[C@@H](C)O[C@@H](C)C1.CN(C)C1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C[C@H](C)O1.C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc4c(s3)CCCC4)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3)cc12
InChIInChI=1S/C27H28N6O.C26H27N5O2.C25H26N6.C25H25N5.2C24H23N5O.C19H14N4S/c28-15-22-14-24-25-13-21(16-30-27(25)31-26(24)17-29-22)20-3-1-19(2-4-20)18-32-7-5-23(6-8-32)33-9-11-34-12-10-33;1-4-32-25-8-18(5-6-19(25)15-31-13-16(2)33-17(3)14-31)20-7-23-22-9-21(10-27)28-12-24(22)30-26(23)29-11-20;1-30(2)21-7-9-31(10-8-21)16-17-3-5-18(6-4-17)19-11-23-22-12-20(13-26)27-15-24(22)29-25(23)28-14-19;1-16-7-17(2)14-30(13-16)15-18-3-5-19(6-4-18)20-8-23-22-9-21(10-26)27-12-24(22)29-25(23)28-11-20;1-15-12-29(13-16(2)30-15)14-17-3-5-18(6-4-17)19-7-22-21-8-20(9-25)26-11-23(21)28-24(22)27-10-19;1-24(2)15-29(7-8-30-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;20-8-13-7-14-15-5-12(9-22-19(15)23-16(14)10-21-13)18-6-11-3-1-2-4-17(11)24-18/h1-4,13-14,16-17,23H,5-12,18H2,(H,30,31);5-9,11-12,16-17H,4,13-15H2,1-3H3,(H,29,30);3-6,11-12,14-15,21H,7-10,16H2,1-2H3,(H,28,29);3-6,8-9,11-12,16-17H,7,13-15H2,1-2H3,(H,28,29);3-8,10-11,15-16H,12-14H2,1-2H3,(H,27,28);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);5-7,9-10H,1-4H2,(H,22,23)/t;16-,17+;;16-,17+;15-,16+;;
InChIKeyKWANSBUZSDSGMS-FHKLBFNSSA-N
MW2825.51 g/mol
LogP31.02
Rot. Bonds23

About 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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 159257078) has the molecular formula C170H166N36O5S and a molecular weight of 2825.51 g/mol. Its IUPAC name is 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID159257078
Molecular FormulaC170H166N36O5S
Molecular Weight2825.51 g/mol
Exact Mass2823.36
IUPAC Name12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC1(C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CCO1.CCOc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1C[C@@H](C)O[C@@H](C)C1.CN(C)C1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C[C@H](C)O1.C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc4c(s3)CCCC4)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3)cc12
InChIInChI=1S/C27H28N6O.C26H27N5O2.C25H26N6.C25H25N5.2C24H23N5O.C19H14N4S/c28-15-22-14-24-25-13-21(16-30-27(25)31-26(24)17-29-22)20-3-1-19(2-4-20)18-32-7-5-23(6-8-32)33-9-11-34-12-10-33;1-4-32-25-8-18(5-6-19(25)15-31-13-16(2)33-17(3)14-31)20-7-23-22-9-21(10-27)28-12-24(22)30-26(23)29-11-20;1-30(2)21-7-9-31(10-8-21)16-17-3-5-18(6-4-17)19-11-23-22-12-20(13-26)27-15-24(22)29-25(23)28-14-19;1-16-7-17(2)14-30(13-16)15-18-3-5-19(6-4-18)20-8-23-22-9-21(10-26)27-12-24(22)29-25(23)28-11-20;1-15-12-29(13-16(2)30-15)14-17-3-5-18(6-4-17)19-7-22-21-8-20(9-25)26-11-23(21)28-24(22)27-10-19;1-24(2)15-29(7-8-30-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;20-8-13-7-14-15-5-12(9-22-19(15)23-16(14)10-21-13)18-6-11-3-1-2-4-17(11)24-18/h1-4,13-14,16-17,23H,5-12,18H2,(H,30,31);5-9,11-12,16-17H,4,13-15H2,1-3H3,(H,29,30);3-6,11-12,14-15,21H,7-10,16H2,1-2H3,(H,28,29);3-6,8-9,11-12,16-17H,7,13-15H2,1-2H3,(H,28,29);3-8,10-11,15-16H,12-14H2,1-2H3,(H,27,28);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);5-7,9-10H,1-4H2,(H,22,23)/t;16-,17+;;16-,17+;15-,16+;;
InChIKeyKWANSBUZSDSGMS-FHKLBFNSSA-N
XLogP31.02
TPSA529.59 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.51
LogP ≤ 531.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 159257078) is 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CC1(C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CCO1.CCOc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)ccc1CN1C[C@@H](C)O[C@@H](C)C1.CN(C)C1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.C[C@@H]1CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C[C@H](C)O1.C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc4c(s3)CCCC4)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3)cc12.
What is the InChIKey of 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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 KWANSBUZSDSGMS-FHKLBFNSSA-N. The full InChI is InChI=1S/C27H28N6O.C26H27N5O2.C25H26N6.C25H25N5.2C24H23N5O.C19H14N4S/c28-15-22-14-24-25-13-21(16-30-27(25)31-26(24)17-29-22)20-3-1-19(2-4-20)18-32-7-5-23(6-8-32)33-9-11-34-12-10-33;1-4-32-25-8-18(5-6-19(25)15-31-13-16(2)33-17(3)14-31)20-7-23-22-9-21(10-27)28-12-24(22)30-26(23)29-11-20;1-30(2)21-7-9-31(10-8-21)16-17-3-5-18(6-4-17)19-11-23-22-12-20(13-26)27-15-24(22)29-25(23)28-14-19;1-16-7-17(2)14-30(13-16)15-18-3-5-19(6-4-18)20-8-23-22-9-21(10-26)27-12-24(22)29-25(23)28-11-20;1-15-12-29(13-16(2)30-15)14-17-3-5-18(6-4-17)19-7-22-21-8-20(9-25)26-11-23(21)28-24(22)27-10-19;1-24(2)15-29(7-8-30-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;20-8-13-7-14-15-5-12(9-22-19(15)23-16(14)10-21-13)18-6-11-3-1-2-4-17(11)24-18/h1-4,13-14,16-17,23H,5-12,18H2,(H,30,31);5-9,11-12,16-17H,4,13-15H2,1-3H3,(H,29,30);3-6,11-12,14-15,21H,7-10,16H2,1-2H3,(H,28,29);3-6,8-9,11-12,16-17H,7,13-15H2,1-2H3,(H,28,29);3-8,10-11,15-16H,12-14H2,1-2H3,(H,27,28);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);5-7,9-10H,1-4H2,(H,22,23)/t;16-,17+;;16-,17+;15-,16+;;.
What are the key properties of 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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 2825.51 g/mol, XLogP of 31.02, 23 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-ethoxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]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-benzothiophen-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 159257078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).