(5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C23H25IN4O5 — CID 163882936

About (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 163882936) has the molecular formula C23H25IN4O5 and a molecular weight of 564.38 g/mol. Its IUPAC name is (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 163882936
• Molecular Formula: C23H25IN4O5
• Molecular Weight: 564.38 g/mol
• Exact Mass: 564.09
• IUPAC Name: (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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(C3=CC4(C)N=C(I)[C@@H](C)C(C)C4O3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H25IN4O5/c1-11-12(2)18(24)26-22(3)8-16(33-17(11)22)23(20(30)25-21(31)27-23)10-28-9-13-5-6-14(32-4)7-15(13)19(28)29/h5-8,11-12,17H,9-10H2,1-4H3,(H2,25,27,30,31)/t11?,12-,17?,22?,23-/m0/s1
• InChIKey: PUWBAIQMSQDJQS-VCUOKCAVSA-N
• XLogP: 2.39
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 163882936) is (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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(C3=CC4(C)N=C(I)[C@@H](C)C(C)C4O3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is PUWBAIQMSQDJQS-VCUOKCAVSA-N. The full InChI is InChI=1S/C23H25IN4O5/c1-11-12(2)18(24)26-22(3)8-16(33-17(11)22)23(20(30)25-21(31)27-23)10-28-9-13-5-6-14(32-4)7-15(13)19(28)29/h5-8,11-12,17H,9-10H2,1-4H3,(H2,25,27,30,31)/t11?,12-,17?,22?,23-/m0/s1.

What are the key properties of (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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 564.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(6S)-5-iodo-3a,6,7-trimethyl-7,7a-dihydro-6H-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 163882936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).