3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C135H131BrCl2FN29O5 — CID 161233679

IUPAC3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESC=Cc1c(Cl)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)[C@@H](F)C1.CCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.COCCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.Clc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1Br.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCCC5)c4c3c2)cn1
InChIInChI=1S/C26H27N5O2.C25H25N5O.C24H23ClN4.C22H20BrClN4.C20H18N6O.C18H18FN5O/c1-32-11-12-33-25-22(14-27)28-16-23-24(25)21-13-20(15-29-26(21)30-23)19-7-5-18(6-8-19)17-31-9-3-2-4-10-31;1-2-31-24-21(13-26)27-15-22-23(24)20-12-19(14-28-25(20)29-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30;1-2-19-22-20-12-18(13-27-24(20)28-21(22)14-26-23(19)25)17-8-6-16(7-9-17)15-29-10-4-3-5-11-29;23-20-19-17-10-16(11-26-22(17)27-18(19)12-25-21(20)24)15-6-4-14(5-7-15)13-28-8-2-1-3-9-28;1-26-11-13(9-24-26)12-6-15-18-17(25-20(15)23-8-12)10-22-16(7-21)19(18)27-14-4-2-3-5-14;1-2-24-7-5-15(12(19)10-24)25-17-13(8-20)22-9-14-16(17)11-4-3-6-21-18(11)23-14/h5-8,13,15-16H,2-4,9-12,17H2,1H3,(H,29,30);6-9,12,14-15H,2-5,10-11,16H2,1H3,(H,28,29);2,6-9,12-14H,1,3-5,10-11,15H2,(H,27,28);4-7,10-12H,1-3,8-9,13H2,(H,26,27);6,8-11,14H,2-5H2,1H3,(H,23,25);3-4,6,9,12,15H,2,5,7,10H2,1H3,(H,21,23)/t;;;;;12-,15-/m.....0/s1
InChIKeyUZBYABCGZOCUEJ-GVZWXLEGSA-N
MW2409.54 g/mol
LogP28.43
Rot. Bonds25

About 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 161233679) has the molecular formula C135H131BrCl2FN29O5 and a molecular weight of 2409.54 g/mol. Its IUPAC name is 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID161233679
Molecular FormulaC135H131BrCl2FN29O5
Molecular Weight2409.54 g/mol
Exact Mass2405.94
IUPAC Name3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESC=Cc1c(Cl)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)[C@@H](F)C1.CCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.COCCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.Clc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1Br.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCCC5)c4c3c2)cn1
InChIInChI=1S/C26H27N5O2.C25H25N5O.C24H23ClN4.C22H20BrClN4.C20H18N6O.C18H18FN5O/c1-32-11-12-33-25-22(14-27)28-16-23-24(25)21-13-20(15-29-26(21)30-23)19-7-5-18(6-8-19)17-31-9-3-2-4-10-31;1-2-31-24-21(13-26)27-15-22-23(24)20-12-19(14-28-25(20)29-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30;1-2-19-22-20-12-18(13-27-24(20)28-21(22)14-26-23(19)25)17-8-6-16(7-9-17)15-29-10-4-3-5-11-29;23-20-19-17-10-16(11-26-22(17)27-18(19)12-25-21(20)24)15-6-4-14(5-7-15)13-28-8-2-1-3-9-28;1-26-11-13(9-24-26)12-6-15-18-17(25-20(15)23-8-12)10-22-16(7-21)19(18)27-14-4-2-3-5-14;1-2-24-7-5-15(12(19)10-24)25-17-13(8-20)22-9-14-16(17)11-4-3-6-21-18(11)23-14/h5-8,13,15-16H,2-4,9-12,17H2,1H3,(H,29,30);6-9,12,14-15H,2-5,10-11,16H2,1H3,(H,28,29);2,6-9,12-14H,1,3-5,10-11,15H2,(H,27,28);4-7,10-12H,1-3,8-9,13H2,(H,26,27);6,8-11,14H,2-5H2,1H3,(H,23,25);3-4,6,9,12,15H,2,5,7,10H2,1H3,(H,21,23)/t;;;;;12-,15-/m.....0/s1
InChIKeyUZBYABCGZOCUEJ-GVZWXLEGSA-N
XLogP28.43
TPSA424.75 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms173
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.54
LogP ≤ 528.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-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 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 161233679) is 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-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 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is C=Cc1c(Cl)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncccc4c23)[C@@H](F)C1.CCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.COCCOc1c(C#N)ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c12.Clc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1Br.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCCC5)c4c3c2)cn1.
What is the InChIKey of 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is UZBYABCGZOCUEJ-GVZWXLEGSA-N. The full InChI is InChI=1S/C26H27N5O2.C25H25N5O.C24H23ClN4.C22H20BrClN4.C20H18N6O.C18H18FN5O/c1-32-11-12-33-25-22(14-27)28-16-23-24(25)21-13-20(15-29-26(21)30-23)19-7-5-18(6-8-19)17-31-9-3-2-4-10-31;1-2-31-24-21(13-26)27-15-22-23(24)20-12-19(14-28-25(20)29-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30;1-2-19-22-20-12-18(13-27-24(20)28-21(22)14-26-23(19)25)17-8-6-16(7-9-17)15-29-10-4-3-5-11-29;23-20-19-17-10-16(11-26-22(17)27-18(19)12-25-21(20)24)15-6-4-14(5-7-15)13-28-8-2-1-3-9-28;1-26-11-13(9-24-26)12-6-15-18-17(25-20(15)23-8-12)10-22-16(7-21)19(18)27-14-4-2-3-5-14;1-2-24-7-5-15(12(19)10-24)25-17-13(8-20)22-9-14-16(17)11-4-3-6-21-18(11)23-14/h5-8,13,15-16H,2-4,9-12,17H2,1H3,(H,29,30);6-9,12,14-15H,2-5,10-11,16H2,1H3,(H,28,29);2,6-9,12-14H,1,3-5,10-11,15H2,(H,27,28);4-7,10-12H,1-3,8-9,13H2,(H,26,27);6,8-11,14H,2-5H2,1H3,(H,23,25);3-4,6,9,12,15H,2,5,7,10H2,1H3,(H,21,23)/t;;;;;12-,15-/m.....0/s1.
What are the key properties of 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-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 2409.54 g/mol, XLogP of 28.43, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-chloro-3-ethenyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-ethoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-[4-(piperidin-1-ylmethyl)phenyl]-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 161233679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).