(3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C27H27N5O6 — CID 58053517

About (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053517) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053517
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C(C)=O)CC5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C27H27N5O6/c1-16(33)30-7-9-31(10-8-30)23-6-5-21-20(28-23)12-22(38-21)27(13-24(34)29-26(27)36)15-32-14-17-3-4-18(37-2)11-19(17)25(32)35/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,29,34,36)/t27-/m1/s1
• InChIKey: DNBHWBRFRJCMRU-HHHXNRCGSA-N
• XLogP: 1.45
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.45
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 (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053517) is (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C(C)=O)CC5)ccc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is DNBHWBRFRJCMRU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-16(33)30-7-9-31(10-8-30)23-6-5-21-20(28-23)12-22(38-21)27(13-24(34)29-26(27)36)15-32-14-17-3-4-18(37-2)11-19(17)25(32)35/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,29,34,36)/t27-/m1/s1.

What are the key properties of (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

(3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 517.54 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-(4-acetylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).