2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

C36H37N3O5 — CID 6689831

About 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6689831) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6689831
• Molecular Formula: C36H37N3O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.27
• IUPAC Name: 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C36H37N3O5/c1-24-32(22-38(2)20-18-29-7-5-6-19-37-29)43-36(44-33(24)27-14-12-26(23-40)13-15-27)28-16-10-25(11-17-28)21-39-34(41)30-8-3-4-9-31(30)35(39)42/h3-17,19,24,32-33,36,40H,18,20-23H2,1-2H3/t24-,32+,33+,36+/m1/s1
• InChIKey: PKRQVTAYVXSHSG-XVLZRJBUSA-N
• XLogP: 5.34
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6689831) is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is C[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is PKRQVTAYVXSHSG-XVLZRJBUSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-24-32(22-38(2)20-18-29-7-5-6-19-37-29)43-36(44-33(24)27-14-12-26(23-40)13-15-27)28-16-10-25(11-17-28)21-39-34(41)30-8-3-4-9-31(30)35(39)42/h3-17,19,24,32-33,36,40H,18,20-23H2,1-2H3/t24-,32+,33+,36+/m1/s1.

What are the key properties of 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 591.71 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6689831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).