(2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C39H56ClN7O4 — CID 176760875

About (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 176760875) has the molecular formula C39H56ClN7O4 and a molecular weight of 722.38 g/mol. Its IUPAC name is (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 176760875
• Molecular Formula: C39H56ClN7O4
• Molecular Weight: 722.38 g/mol
• Exact Mass: 721.41
• IUPAC Name: (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(OC5CCN(C(=O)[C@H](N)C6CCCCC6)CC5)CC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C39H56ClN7O4/c1-26-23-33(48)36-34(26)37(43-25-42-36)45-19-21-47(22-20-45)38(49)32(27-7-9-29(40)10-8-27)24-44-15-11-30(12-16-44)51-31-13-17-46(18-14-31)39(50)35(41)28-5-3-2-4-6-28/h7-10,25-26,28,30-33,35,48H,2-6,11-24,41H2,1H3/t26-,32-,33-,35-/m1/s1
• InChIKey: MXJDBKQBPLOODH-WPCOEDFPSA-N
• XLogP: 4.48
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.38
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 176760875) is (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(OC5CCN(C(=O)[C@H](N)C6CCCCC6)CC5)CC4)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is MXJDBKQBPLOODH-WPCOEDFPSA-N. The full InChI is InChI=1S/C39H56ClN7O4/c1-26-23-33(48)36-34(26)37(43-25-42-36)45-19-21-47(22-20-45)38(49)32(27-7-9-29(40)10-8-27)24-44-15-11-30(12-16-44)51-31-13-17-46(18-14-31)39(50)35(41)28-5-3-2-4-6-28/h7-10,25-26,28,30-33,35,48H,2-6,11-24,41H2,1H3/t26-,32-,33-,35-/m1/s1.

What are the key properties of (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

(2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 722.38 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxypiperidin-1-yl]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 176760875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).