3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29N5O3 — CID 171075888

About 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075888) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171075888
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C28H29N5O3/c1-31-17-29-25(26(31)20-6-4-5-18(13-20)15-32-11-2-3-12-32)19-7-8-22-21(14-19)16-33(28(22)36)23-9-10-24(34)30-27(23)35/h4-8,13-14,17,23H,2-3,9-12,15-16H2,1H3,(H,30,34,35)
• InChIKey: SVKZPQSCQTWKOL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075888) is 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1cccc(CN2CCCC2)c1.

What is the InChIKey of 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SVKZPQSCQTWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-31-17-29-25(26(31)20-6-4-5-18(13-20)15-32-11-2-3-12-32)19-7-8-22-21(14-19)16-33(28(22)36)23-9-10-24(34)30-27(23)35/h4-8,13-14,17,23H,2-3,9-12,15-16H2,1H3,(H,30,34,35).

What are the key properties of 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 483.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).