(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C31H52N2O3 — CID 58246652

About (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58246652) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• PubChem CID: 58246652
• Molecular Formula: C31H52N2O3
• Molecular Weight: 500.77 g/mol
• Exact Mass: 500.40
• IUPAC Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• SMILES: CCc1cccc([C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)C[C@H](CNC)CC3CCCCC3)C2)c1
• InChI: InChI=1S/C31H52N2O3/c1-4-25-14-10-15-28(21-25)31(35,17-8-9-19-36-3)29-16-11-18-33(24-29)30(34)22-27(23-32-2)20-26-12-6-5-7-13-26/h10,14-15,21,26-27,29,32,35H,4-9,11-13,16-20,22-24H2,1-3H3/t27-,29-,31-/m1/s1
• InChIKey: WWOCZDGKJPUPMN-MPGAWZFDSA-N
• XLogP: 5.69
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58246652) is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CCc1cccc([C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)C[C@H](CNC)CC3CCCCC3)C2)c1.

What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The InChIKey is WWOCZDGKJPUPMN-MPGAWZFDSA-N. The full InChI is InChI=1S/C31H52N2O3/c1-4-25-14-10-15-28(21-25)31(35,17-8-9-19-36-3)29-16-11-18-33(24-29)30(34)22-27(23-32-2)20-26-12-6-5-7-13-26/h10,14-15,21,26-27,29,32,35H,4-9,11-13,16-20,22-24H2,1-3H3/t27-,29-,31-/m1/s1.

What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 500.77 g/mol, XLogP of 5.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).