12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C156H138N36O6S3 — CID 159391621

IUPAC12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN(CC)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCNC(=O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCSCC4)cc3)cc12
InChIInChI=1S/2C23H21N5O.C22H18N6O.C22H19N5O2S.C22H19N5OS.C22H19N5S.C22H21N5/c2*24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28;23-9-17-8-18-19-7-16(10-26-22(19)27-20(18)11-25-17)15-3-1-14(2-4-15)12-28-6-5-24-21(29)13-28;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-30(28,29)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-29(28)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27;1-3-27(4-2)14-15-5-7-16(8-6-15)17-9-20-19-10-18(11-23)24-13-21(19)26-22(20)25-12-17/h2*3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,24,29)(H,26,27);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);5-10,12-13H,3-4,14H2,1-2H3,(H,25,26)/t2*19-;;;;;/m10...../s1
InChIKeyLMEMDTQCPUBIHK-MLMWPJLYSA-N
MW2709.27 g/mol
LogP24.58
Rot. Bonds23

About 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 159391621) has the molecular formula C156H138N36O6S3 and a molecular weight of 2709.27 g/mol. Its IUPAC name is 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID159391621
Molecular FormulaC156H138N36O6S3
Molecular Weight2709.27 g/mol
Exact Mass2707.08
IUPAC Name12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN(CC)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCNC(=O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCSCC4)cc3)cc12
InChIInChI=1S/2C23H21N5O.C22H18N6O.C22H19N5O2S.C22H19N5OS.C22H19N5S.C22H21N5/c2*24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28;23-9-17-8-18-19-7-16(10-26-22(19)27-20(18)11-25-17)15-3-1-14(2-4-15)12-28-6-5-24-21(29)13-28;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-30(28,29)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-29(28)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27;1-3-27(4-2)14-15-5-7-16(8-6-15)17-9-20-19-10-18(11-23)24-13-21(19)26-22(20)25-12-17/h2*3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,24,29)(H,26,27);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);5-10,12-13H,3-4,14H2,1-2H3,(H,25,26)/t2*19-;;;;;/m10...../s1
InChIKeyLMEMDTQCPUBIHK-MLMWPJLYSA-N
XLogP24.58
TPSA600.97 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002709.27
LogP ≤ 524.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 159391621) is 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CCN(CC)Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@H](O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCNC(=O)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCS(=O)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCSCC4)cc3)cc12.
What is the InChIKey of 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is LMEMDTQCPUBIHK-MLMWPJLYSA-N. The full InChI is InChI=1S/2C23H21N5O.C22H18N6O.C22H19N5O2S.C22H19N5OS.C22H19N5S.C22H21N5/c2*24-10-18-9-20-21-8-17(11-26-23(21)27-22(20)12-25-18)16-5-3-15(4-6-16)13-28-7-1-2-19(29)14-28;23-9-17-8-18-19-7-16(10-26-22(19)27-20(18)11-25-17)15-3-1-14(2-4-15)12-28-6-5-24-21(29)13-28;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-30(28,29)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-29(28)8-6-27;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27;1-3-27(4-2)14-15-5-7-16(8-6-15)17-9-20-19-10-18(11-23)24-13-21(19)26-22(20)25-12-17/h2*3-6,8-9,11-12,19,29H,1-2,7,13-14H2,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,24,29)(H,26,27);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);1-4,9-10,12-13H,5-8,14H2,(H,25,26);5-10,12-13H,3-4,14H2,1-2H3,(H,25,26)/t2*19-;;;;;/m10...../s1.
What are the key properties of 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-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-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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 2709.27 g/mol, XLogP of 24.58, 23 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(diethylaminomethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(1,1-dioxo-1,4-thiazinan-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-[[(3R)-3-hydroxypiperidin-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-[[(3S)-3-hydroxypiperidin-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-[(3-oxopiperazin-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-[(1-oxo-1,4-thiazinan-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-(thiomorpholin-4-ylmethyl)phenyl]-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 159391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).