(4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one

C32H46N4O3 — CID 175082909

About (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one

(4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one (PubChem CID 175082909) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one
• PubChem CID: 175082909
• Molecular Formula: C32H46N4O3
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.36
• IUPAC Name: (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one
• SMILES: CC(CC1CCCCC1)C(=O)N1C=CC(O)(CN2C[C@@H](c3ccccc3)CC2=O)C=C1N1CCNC(C)(C)C1
• InChI: InChI=1S/C32H46N4O3/c1-24(18-25-10-6-4-7-11-25)30(38)36-16-14-32(39,20-28(36)34-17-15-33-31(2,3)22-34)23-35-21-27(19-29(35)37)26-12-8-5-9-13-26/h5,8-9,12-14,16,20,24-25,27,33,39H,4,6-7,10-11,15,17-19,21-23H2,1-3H3/t24?,27-,32?/m0/s1
• InChIKey: CLPDIZJDZHCQCT-KRXIBUGQSA-N
• XLogP: 4.22
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one?

The IUPAC name of (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one (CID 175082909) is (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one.

What is the SMILES notation for (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one?

The canonical SMILES for (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one is CC(CC1CCCCC1)C(=O)N1C=CC(O)(CN2C[C@@H](c3ccccc3)CC2=O)C=C1N1CCNC(C)(C)C1.

What is the InChIKey of (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one?

The InChIKey is CLPDIZJDZHCQCT-KRXIBUGQSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-24(18-25-10-6-4-7-11-25)30(38)36-16-14-32(39,20-28(36)34-17-15-33-31(2,3)22-34)23-35-21-27(19-29(35)37)26-12-8-5-9-13-26/h5,8-9,12-14,16,20,24-25,27,33,39H,4,6-7,10-11,15,17-19,21-23H2,1-3H3/t24?,27-,32?/m0/s1.

What are the key properties of (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one?

(4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one has a molecular weight of 534.75 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-2-(3,3-dimethylpiperazin-1-yl)-4-hydroxy-4-pyridinyl]methyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 175082909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).