[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate

C45H57NO9 — CID 162745434

About [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate

[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 162745434) has the molecular formula C45H57NO9 and a molecular weight of 755.95 g/mol. Its IUPAC name is [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate
• PubChem CID: 162745434
• Molecular Formula: C45H57NO9
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.40
• IUPAC Name: [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate
• SMILES: C=CCOc1cccc([C@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OCC=C)c(OC)c2)C2CCCCC2)c1
• InChI: InChI=1S/C45H57NO9/c1-7-25-53-35-18-14-17-33(28-35)37(22-20-31-21-23-38(49-3)39(27-31)50-4)55-45(48)36-19-12-13-24-46(36)44(47)42(32-15-10-9-11-16-32)34-29-40(51-5)43(54-26-8-2)41(30-34)52-6/h7-8,14,17-18,21,23,27-30,32,36-37,42H,1-2,9-13,15-16,19-20,22,24-26H2,3-6H3/t36-,37+,42+/m1/s1
• InChIKey: WSEPSJVNEXUCLM-LKMSQDCKSA-N
• XLogP: 8.81
• TPSA: 101.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate?

The IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate (CID 162745434) is [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate?

The canonical SMILES for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate is C=CCOc1cccc([C@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OCC=C)c(OC)c2)C2CCCCC2)c1.

What is the InChIKey of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate?

The InChIKey is WSEPSJVNEXUCLM-LKMSQDCKSA-N. The full InChI is InChI=1S/C45H57NO9/c1-7-25-53-35-18-14-17-33(28-35)37(22-20-31-21-23-38(49-3)39(27-31)50-4)55-45(48)36-19-12-13-24-46(36)44(47)42(32-15-10-9-11-16-32)34-29-40(51-5)43(54-26-8-2)41(30-34)52-6/h7-8,14,17-18,21,23,27-30,32,36-37,42H,1-2,9-13,15-16,19-20,22,24-26H2,3-6H3/t36-,37+,42+/m1/s1.

What are the key properties of [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate?

[(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 755.95 g/mol, XLogP of 8.81, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-(3,4-dimethoxyphenyl)-1-(3-prop-2-enoxyphenyl)propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 162745434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).