(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one

C31H45ClN6O2 — CID 68529582

About (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one (PubChem CID 68529582) has the molecular formula C31H45ClN6O2 and a molecular weight of 569.19 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one
• PubChem CID: 68529582
• Molecular Formula: C31H45ClN6O2
• Molecular Weight: 569.19 g/mol
• Exact Mass: 568.33
• IUPAC Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one
• SMILES: CN1C2CC(N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(Cn4cncn4)(C4CCCCC4)CC3)CC1C(O)C2
• InChI: InChI=1S/C31H45ClN6O2/c1-36-26-16-25(17-28(36)29(39)18-26)35-27(15-22-7-9-24(32)10-8-22)30(40)37-13-11-31(12-14-37,19-38-21-33-20-34-38)23-5-3-2-4-6-23/h7-10,20-21,23,25-29,35,39H,2-6,11-19H2,1H3/t25?,26?,27-,28?,29?/m1/s1
• InChIKey: RRBORDGRJGVGIY-DKCBIFLZSA-N
• XLogP: 3.92
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.19
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one (CID 68529582) is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one.

What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one?

The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one is CN1C2CC(N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(Cn4cncn4)(C4CCCCC4)CC3)CC1C(O)C2.

What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one?

The InChIKey is RRBORDGRJGVGIY-DKCBIFLZSA-N. The full InChI is InChI=1S/C31H45ClN6O2/c1-36-26-16-25(17-28(36)29(39)18-26)35-27(15-22-7-9-24(32)10-8-22)30(40)37-13-11-31(12-14-37,19-38-21-33-20-34-38)23-5-3-2-4-6-23/h7-10,20-21,23,25-29,35,39H,2-6,11-19H2,1H3/t25?,26?,27-,28?,29?/m1/s1.

What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one?

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one has a molecular weight of 569.19 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one is sourced from PubChem (CID 68529582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).