2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C40H40N4O6 — CID 6692567

About 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6692567) has the molecular formula C40H40N4O6 and a molecular weight of 672.78 g/mol. Its IUPAC name is 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6692567
• Molecular Formula: C40H40N4O6
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.29
• IUPAC Name: 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: C[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C40H40N4O6/c1-26-34(23-42-20-18-40(19-21-42)39(48)41-25-43(40)30-9-3-2-4-10-30)49-38(50-35(26)28-16-14-27(24-45)15-17-28)29-8-7-11-31(22-29)44-36(46)32-12-5-6-13-33(32)37(44)47/h2-17,22,26,34-35,38,45H,18-21,23-25H2,1H3,(H,41,48)/t26-,34+,35+,38+/m1/s1
• InChIKey: AGOUKFHXOPOZGB-IQOKRNNPSA-N
• XLogP: 5.20
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6692567) is 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is C[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is AGOUKFHXOPOZGB-IQOKRNNPSA-N. The full InChI is InChI=1S/C40H40N4O6/c1-26-34(23-42-20-18-40(19-21-42)39(48)41-25-43(40)30-9-3-2-4-10-30)49-38(50-35(26)28-16-14-27(24-45)15-17-28)29-8-7-11-31(22-29)44-36(46)32-12-5-6-13-33(32)37(44)47/h2-17,22,26,34-35,38,45H,18-21,23-25H2,1H3,(H,41,48)/t26-,34+,35+,38+/m1/s1.

What are the key properties of 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 672.78 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6692567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).