[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate

C34H54N4O5 — CID 158335696

About [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 158335696) has the molecular formula C34H54N4O5 and a molecular weight of 598.83 g/mol. Its IUPAC name is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 158335696
• Molecular Formula: C34H54N4O5
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.41
• IUPAC Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)N1CCC(N2CCCCC2)CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H54N4O5/c1-2-3-4-5-7-12-32(39)35-29(26-36-17-10-11-18-36)33(27-13-14-30-31(25-27)42-24-23-41-30)43-34(40)38-21-15-28(16-22-38)37-19-8-6-9-20-37/h13-14,25,28-29,33H,2-12,15-24,26H2,1H3,(H,35,39)/t29-,33-/m1/s1
• InChIKey: QNQAXFSPWQAFAT-CYTLCNBWSA-N
• XLogP: 5.53
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 158335696) is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)N1CCC(N2CCCCC2)CC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is QNQAXFSPWQAFAT-CYTLCNBWSA-N. The full InChI is InChI=1S/C34H54N4O5/c1-2-3-4-5-7-12-32(39)35-29(26-36-17-10-11-18-36)33(27-13-14-30-31(25-27)42-24-23-41-30)43-34(40)38-21-15-28(16-22-38)37-19-8-6-9-20-37/h13-14,25,28-29,33H,2-12,15-24,26H2,1H3,(H,35,39)/t29-,33-/m1/s1.

What are the key properties of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 598.83 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 158335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).