[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C43H52N2O8 — CID 157136195

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 157136195) has the molecular formula C43H52N2O8 and a molecular weight of 724.89 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 157136195
• Molecular Formula: C43H52N2O8
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.37
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCC2=CCc3ccccc32)c1
• InChI: InChI=1S/C43H52N2O8/c1-6-43(2,3)40(47)41(48)45-25-10-9-16-35(45)42(49)53-36(21-17-29-18-22-37(50-4)38(26-29)51-5)32-13-11-14-33(27-32)52-28-39(46)44-24-23-31-20-19-30-12-7-8-15-34(30)31/h7-8,11-15,18,20,22,26-27,35-36H,6,9-10,16-17,19,21,23-25,28H2,1-5H3,(H,44,46)/t35?,36-/m1/s1
• InChIKey: NHUOJJOMAYRHRI-BEBVUIBBSA-N
• XLogP: 6.83
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 157136195) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCC2=CCc3ccccc32)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is NHUOJJOMAYRHRI-BEBVUIBBSA-N. The full InChI is InChI=1S/C43H52N2O8/c1-6-43(2,3)40(47)41(48)45-25-10-9-16-35(45)42(49)53-36(21-17-29-18-22-37(50-4)38(26-29)51-5)32-13-11-14-33(27-32)52-28-39(46)44-24-23-31-20-19-30-12-7-8-15-34(30)31/h7-8,11-15,18,20,22,26-27,35-36H,6,9-10,16-17,19,21,23-25,28H2,1-5H3,(H,44,46)/t35?,36-/m1/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 724.89 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 157136195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).