octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate

C34H48N2O4 — CID 10166078

About octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate

octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate (PubChem CID 10166078) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
• PubChem CID: 10166078
• Molecular Formula: C34H48N2O4
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.36
• IUPAC Name: octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
• SMILES: CCCCCCCCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C34H48N2O4/c1-4-5-6-7-8-11-18-39-33(38)17-15-26-14-16-30(23-35)32(21-26)40-25-31(37)24-36-34(2,3)22-27-19-28-12-9-10-13-29(28)20-27/h9-10,12-14,16,21,27,31,36-37H,4-8,11,15,17-20,22,24-25H2,1-3H3/t31-/m1/s1
• InChIKey: GCLKSISMFRGUIM-WJOKGBTCSA-N
• XLogP: 6.31
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?

The IUPAC name of octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate (CID 10166078) is octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate.

What is the SMILES notation for octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?

The canonical SMILES for octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate is CCCCCCCCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.

What is the InChIKey of octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?

The InChIKey is GCLKSISMFRGUIM-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-4-5-6-7-8-11-18-39-33(38)17-15-26-14-16-30(23-35)32(21-26)40-25-31(37)24-36-34(2,3)22-27-19-28-12-9-10-13-29(28)20-27/h9-10,12-14,16,21,27,31,36-37H,4-8,11,15,17-20,22,24-25H2,1-3H3/t31-/m1/s1.

What are the key properties of octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?

octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate has a molecular weight of 548.77 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate is sourced from PubChem (CID 10166078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).