(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-1-yl)amino]propan-1-one

C31H45ClN6O2 — CID 151549144

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-1-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-1-yl)amino]propan-1-one (PubChem CID 151549144) 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-1-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-1-yl)amino]propan-1-one
• PubChem CID: 151549144
• 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-1-yl)amino]propan-1-one
• SMILES: CN1C2CCCC1(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn3cncn3)(C3CCCCC3)CC1)CC2O
• InChI: InChI=1S/C31H45ClN6O2/c1-36-27-8-5-13-31(36,19-28(27)39)35-26(18-23-9-11-25(32)12-10-23)29(40)37-16-14-30(15-17-37,20-38-22-33-21-34-38)24-6-3-2-4-7-24/h9-12,21-22,24,26-28,35,39H,2-8,13-20H2,1H3/t26-,27?,28?,31?/m1/s1
• InChIKey: QACCKFGEZDIOHH-UMDOMWDESA-N
• XLogP: 4.27
• 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	4.27
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-1-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-1-yl)amino]propan-1-one (CID 151549144) 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-1-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-1-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-1-yl)amino]propan-1-one is CN1C2CCCC1(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn3cncn3)(C3CCCCC3)CC1)CC2O.

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-1-yl)amino]propan-1-one?

The InChIKey is QACCKFGEZDIOHH-UMDOMWDESA-N. The full InChI is InChI=1S/C31H45ClN6O2/c1-36-27-8-5-13-31(36,19-28(27)39)35-26(18-23-9-11-25(32)12-10-23)29(40)37-16-14-30(15-17-37,20-38-22-33-21-34-38)24-6-3-2-4-7-24/h9-12,21-22,24,26-28,35,39H,2-8,13-20H2,1H3/t26-,27?,28?,31?/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-1-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-1-yl)amino]propan-1-one has a molecular weight of 569.19 g/mol, XLogP of 4.27, 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-1-yl)amino]propan-1-one is sourced from PubChem (CID 151549144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).