3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

C26H30N4O5 — CID 167288819

About 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 167288819) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
• PubChem CID: 167288819
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4cc(N5CC[C@@H](CO)C5)ccc43)C2=O)cc1
• InChI: InChI=1S/C26H30N4O5/c1-27-23-13-19(28-12-11-18(14-28)16-31)5-8-21(23)30(26(27)34)22-9-10-24(32)29(25(22)33)15-17-3-6-20(35-2)7-4-17/h3-8,13,18,22,31H,9-12,14-16H2,1-2H3/t18-,22?/m1/s1
• InChIKey: OWGVIRUKXMEFLM-ZZWBGTBQSA-N
• XLogP: 2.06
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 167288819) is 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4cc(N5CC[C@@H](CO)C5)ccc43)C2=O)cc1.

What is the InChIKey of 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?

The InChIKey is OWGVIRUKXMEFLM-ZZWBGTBQSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-27-23-13-19(28-12-11-18(14-28)16-31)5-8-21(23)30(26(27)34)22-9-10-24(32)29(25(22)33)15-17-3-6-20(35-2)7-4-17/h3-8,13,18,22,31H,9-12,14-16H2,1-2H3/t18-,22?/m1/s1.

What are the key properties of 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?

3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 478.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 167288819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).