(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol

C25H23N3O5 — CID 26744429

About (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol (PubChem CID 26744429) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 26744429
• Molecular Formula: C25H23N3O5
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.16
• IUPAC Name: (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
• SMILES: COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c2ccccc12
• InChI: InChI=1S/C25H23N3O5/c1-30-21-8-7-16(18-4-2-3-5-19(18)21)12-28-13-17(29)11-20(28)25-26-24(27-33-25)15-6-9-22-23(10-15)32-14-31-22/h2-10,17,20,29H,11-14H2,1H3/t17-,20+/m1/s1
• InChIKey: VRRXNEHEVXJBQV-XLIONFOSSA-N
• XLogP: 3.93
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol (CID 26744429) is (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c2ccccc12.

What is the InChIKey of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol?

The InChIKey is VRRXNEHEVXJBQV-XLIONFOSSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-30-21-8-7-16(18-4-2-3-5-19(18)21)12-28-13-17(29)11-20(28)25-26-24(27-33-25)15-6-9-22-23(10-15)32-14-31-22/h2-10,17,20,29H,11-14H2,1H3/t17-,20+/m1/s1.

What are the key properties of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol?

(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol has a molecular weight of 445.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).