[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate

C42H62N2O8 — CID 146216599

About [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate (PubChem CID 146216599) has the molecular formula C42H62N2O8 and a molecular weight of 722.96 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate
• PubChem CID: 146216599
• Molecular Formula: C42H62N2O8
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.45
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate
• SMILES: COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC
• InChI: InChI=1S/C42H62N2O8/c1-30(2)27-36(45)40(32-11-6-5-7-12-32)41(46)44-20-9-8-15-35(44)42(47)52-37(18-16-31-17-19-38(48-3)39(28-31)49-4)33-13-10-14-34(29-33)51-26-23-43-21-24-50-25-22-43/h10,13-14,17,19,28-30,32,35-37,40,45H,5-9,11-12,15-16,18,20-27H2,1-4H3/t35?,36-,37?,40+/m1/s1
• InChIKey: APLZHKKBYPDDKH-BQNDMOIBSA-N
• XLogP: 6.62
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate (CID 146216599) is [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?

The InChIKey is APLZHKKBYPDDKH-BQNDMOIBSA-N. The full InChI is InChI=1S/C42H62N2O8/c1-30(2)27-36(45)40(32-11-6-5-7-12-32)41(46)44-20-9-8-15-35(44)42(47)52-37(18-16-31-17-19-38(48-3)39(28-31)49-4)33-13-10-14-34(29-33)51-26-23-43-21-24-50-25-22-43/h10,13-14,17,19,28-30,32,35-37,40,45H,5-9,11-12,15-16,18,20-27H2,1-4H3/t35?,36-,37?,40+/m1/s1.

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate has a molecular weight of 722.96 g/mol, XLogP of 6.62, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 146216599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).