2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one

C135H162Cl2FN15O12S2 — CID 158024225

About 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one

2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one (PubChem CID 158024225) has the molecular formula C135H162Cl2FN15O12S2 and a molecular weight of 2340.91 g/mol. Its IUPAC name is 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one
• PubChem CID: 158024225
• Molecular Formula: C135H162Cl2FN15O12S2
• Molecular Weight: 2340.91 g/mol
• Exact Mass: 2338.13
• IUPAC Name: 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one
• SMILES: CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2c(Cl)cccc2s1.CCCc1cccc2[nH]cc(CCC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.COc1cc2c(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c[nH]c2cc1Cl.Cc1cccc2c1nnn2C(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C(C)C.O=C(CC(c1cccs1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2.O=C(CCc1c[nH]c2cccc(C3CC3)c12)N1C2CC3CC1CC(O)(C3)C2
• InChI: InChI=1S/C24H25FN2O2S.C23H28N2O2.C23H30N2O2.C22H27ClN2O3.C22H30N4O2.C21H22ClN3OS/c25-19-3-1-4-20-23(19)18(13-26-20)17(21-5-2-6-30-21)9-22(28)27-15-7-14-8-16(27)12-24(29,10-14)11-15;26-21(25-17-8-14-9-18(25)12-23(27,10-14)11-17)7-6-16-13-24-20-3-1-2-19(22(16)20)15-4-5-15;1-2-4-16-5-3-6-20-22(16)17(14-24-20)7-8-21(26)25-18-9-15-10-19(25)13-23(27,11-15)12-18;1-12(17-11-24-19-7-18(23)20(28-2)6-16(17)19)3-21(26)25-14-4-13-5-15(25)10-22(27,8-13)9-14;1-13(2)19(26-18-6-4-5-14(3)21(18)23-24-26)9-20(27)25-16-7-15-8-17(25)12-22(28,10-15)11-16;1-12(20-24-19-16(22)3-2-4-17(19)27-20)5-18(26)25-14-6-13-7-15(25)10-21(8-13,9-14)11-23/h1-6,13-17,26,29H,7-12H2;1-3,13-15,17-18,24,27H,4-12H2;3,5-6,14-15,18-19,24,27H,2,4,7-13H2,1H3;6-7,11-15,24,27H,3-5,8-10H2,1-2H3;4-6,13,15-17,19,28H,7-12H2,1-3H3;2-4,12-15H,5-10H2,1H3
• InChIKey: FGKMTKCHXDCUEA-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 362.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.91
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one?

The IUPAC name of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one (CID 158024225) is 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one.

What is the SMILES notation for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one?

The canonical SMILES for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one is CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2c(Cl)cccc2s1.CCCc1cccc2[nH]cc(CCC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.COc1cc2c(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c[nH]c2cc1Cl.Cc1cccc2c1nnn2C(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C(C)C.O=C(CC(c1cccs1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2.O=C(CCc1c[nH]c2cccc(C3CC3)c12)N1C2CC3CC1CC(O)(C3)C2.

What is the InChIKey of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one?

The InChIKey is FGKMTKCHXDCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S.C23H28N2O2.C23H30N2O2.C22H27ClN2O3.C22H30N4O2.C21H22ClN3OS/c25-19-3-1-4-20-23(19)18(13-26-20)17(21-5-2-6-30-21)9-22(28)27-15-7-14-8-16(27)12-24(29,10-14)11-15;26-21(25-17-8-14-9-18(25)12-23(27,10-14)11-17)7-6-16-13-24-20-3-1-2-19(22(16)20)15-4-5-15;1-2-4-16-5-3-6-20-22(16)17(14-24-20)7-8-21(26)25-18-9-15-10-19(25)13-23(27,11-15)12-18;1-12(17-11-24-19-7-18(23)20(28-2)6-16(17)19)3-21(26)25-14-4-13-5-15(25)10-22(27,8-13)9-14;1-13(2)19(26-18-6-4-5-14(3)21(18)23-24-26)9-20(27)25-16-7-15-8-17(25)12-22(28,10-15)11-16;1-12(20-24-19-16(22)3-2-4-17(19)27-20)5-18(26)25-14-6-13-7-15(25)10-21(8-13,9-14)11-23/h1-6,13-17,26,29H,7-12H2;1-3,13-15,17-18,24,27H,4-12H2;3,5-6,14-15,18-19,24,27H,2,4,7-13H2,1H3;6-7,11-15,24,27H,3-5,8-10H2,1-2H3;4-6,13,15-17,19,28H,7-12H2,1-3H3;2-4,12-15H,5-10H2,1H3.

What are the key properties of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one?

2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one has a molecular weight of 2340.91 g/mol, XLogP of 25.22, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 158024225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).