N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide

C23H32N4O5 — CID 118402901

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide (PubChem CID 118402901) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
• PubChem CID: 118402901
• Molecular Formula: C23H32N4O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.24
• IUPAC Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
• SMILES: Cc1noc(CCCCC(=O)NC(CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C23H32N4O5/c1-16-24-22(32-26-16)7-3-2-6-21(28)25-18(15-27-10-4-5-11-27)23(29)17-8-9-19-20(14-17)31-13-12-30-19/h8-9,14,18,23,29H,2-7,10-13,15H2,1H3,(H,25,28)/t18?,23-/m1/s1
• InChIKey: BOLHQISLJWVCIO-WBPHRXDCSA-N
• XLogP: 2.18
• TPSA: 109.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?

The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide (CID 118402901) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide.

What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?

The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide is Cc1noc(CCCCC(=O)NC(CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?

The InChIKey is BOLHQISLJWVCIO-WBPHRXDCSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-16-24-22(32-26-16)7-3-2-6-21(28)25-18(15-27-10-4-5-11-27)23(29)17-8-9-19-20(14-17)31-13-12-30-19/h8-9,14,18,23,29H,2-7,10-13,15H2,1H3,(H,25,28)/t18?,23-/m1/s1.

What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide has a molecular weight of 444.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide is sourced from PubChem (CID 118402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).