(5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C28H25N5O5 — CID 46199661

About (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199661) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 46199661
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(CNCc5ccccc5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C28H25N5O5/c1-37-20-9-7-18-15-33(25(34)21(18)11-20)16-28(26(35)31-27(36)32-28)24-12-22-23(38-24)10-8-19(30-22)14-29-13-17-5-3-2-4-6-17/h2-12,29H,13-16H2,1H3,(H2,31,32,35,36)/t28-/m0/s1
• InChIKey: XEKDTRJFDFJAJH-NDEPHWFRSA-N
• XLogP: 2.82
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199661) is (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(CNCc5ccccc5)ccc4o3)NC(=O)NC1=O)C2.

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

The InChIKey is XEKDTRJFDFJAJH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-20-9-7-18-15-33(25(34)21(18)11-20)16-28(26(35)31-27(36)32-28)24-12-22-23(38-24)10-8-19(30-22)14-29-13-17-5-3-2-4-6-17/h2-12,29H,13-16H2,1H3,(H2,31,32,35,36)/t28-/m0/s1.

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

(5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 511.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-[(benzylamino)methyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).