N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide

C26H39N3O6 — CID 123966759

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 123966759) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 123966759
• Molecular Formula: C26H39N3O6
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.28
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(CC2(O)CCOCC2)C1
• InChI: InChI=1S/C26H39N3O6/c30-24(19-3-4-22-23(15-19)35-14-13-34-22)21(17-28-8-1-2-9-28)27-25(31)20-5-10-29(16-20)18-26(32)6-11-33-12-7-26/h3-4,15,20-21,24,30,32H,1-2,5-14,16-18H2,(H,27,31)
• InChIKey: SJVVTMVWGITWSY-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 103.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide (CID 123966759) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(CC2(O)CCOCC2)C1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is SJVVTMVWGITWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c30-24(19-3-4-22-23(15-19)35-14-13-34-22)21(17-28-8-1-2-9-28)27-25(31)20-5-10-29(16-20)18-26(32)6-11-33-12-7-26/h3-4,15,20-21,24,30,32H,1-2,5-14,16-18H2,(H,27,31).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 489.61 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123966759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).