7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid

C56H57N11O6 — CID 157138076

About 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid

7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid (PubChem CID 157138076) has the molecular formula C56H57N11O6 and a molecular weight of 980.14 g/mol. Its IUPAC name is 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid.

Molecular Properties

• Compound Name: 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid
• PubChem CID: 157138076
• Molecular Formula: C56H57N11O6
• Molecular Weight: 980.14 g/mol
• Exact Mass: 979.45
• IUPAC Name: 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid
• SMILES: CC(C)C(=O)O.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.c1ccc(-c2ccc(-c3cnn4c3nc(OC3CCCCC3)c3cc[nH]c34)cn2)cc1
• InChI: InChI=1S/C27H26N6O3.C25H23N5O.C4H8O2/c1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18;1-3-7-17(8-4-1)22-12-11-18(15-27-22)21-16-28-30-23-20(13-14-26-23)25(29-24(21)30)31-19-9-5-2-6-10-19;1-3(2)4(5)6/h2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3;1,3-4,7-8,11-16,19,26H,2,5-6,9-10H2;3H,1-2H3,(H,5,6)/t17-;;/m1../s1
• InChIKey: AJWANXSGZQXHPE-ZEECNFPPSA-N
• XLogP: 10.07
• TPSA: 214.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.14
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid?

The IUPAC name of 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid (CID 157138076) is 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid.

What is the SMILES notation for 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid?

The canonical SMILES for 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid is CC(C)C(=O)O.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.c1ccc(-c2ccc(-c3cnn4c3nc(OC3CCCCC3)c3cc[nH]c34)cn2)cc1.

What is the InChIKey of 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid?

The InChIKey is AJWANXSGZQXHPE-ZEECNFPPSA-N. The full InChI is InChI=1S/C27H26N6O3.C25H23N5O.C4H8O2/c1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18;1-3-7-17(8-4-1)22-12-11-18(15-27-22)21-16-28-30-23-20(13-14-26-23)25(29-24(21)30)31-19-9-5-2-6-10-19;1-3(2)4(5)6/h2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3;1,3-4,7-8,11-16,19,26H,2,5-6,9-10H2;3H,1-2H3,(H,5,6)/t17-;;/m1../s1.

What are the key properties of 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid?

7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid has a molecular weight of 980.14 g/mol, XLogP of 10.07, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid is sourced from PubChem (CID 157138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).