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]isoindole-1,3-dione

C35H35N3O5 — CID 6705603

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]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]isoindole-1,3-dione (PubChem CID 6705603) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 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]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]isoindole-1,3-dione
• PubChem CID: 6705603
• Molecular Formula: C35H35N3O5
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.26
• 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]isoindole-1,3-dione
• SMILES: C[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C35H35N3O5/c1-23-31(21-37(2)20-18-27-7-5-6-19-36-27)42-35(43-32(23)25-12-10-24(22-39)11-13-25)26-14-16-28(17-15-26)38-33(40)29-8-3-4-9-30(29)34(38)41/h3-17,19,23,31-32,35,39H,18,20-22H2,1-2H3/t23-,31+,32+,35+/m1/s1
• InChIKey: IYVPBPZMJJSEIK-QMXOROFHSA-N
• XLogP: 5.34
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
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]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]isoindole-1,3-dione (CID 6705603) 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]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]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]isoindole-1,3-dione is C[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(N3C(=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]isoindole-1,3-dione?

The InChIKey is IYVPBPZMJJSEIK-QMXOROFHSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-23-31(21-37(2)20-18-27-7-5-6-19-36-27)42-35(43-32(23)25-12-10-24(22-39)11-13-25)26-14-16-28(17-15-26)38-33(40)29-8-3-4-9-30(29)34(38)41/h3-17,19,23,31-32,35,39H,18,20-22H2,1-2H3/t23-,31+,32+,35+/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]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]isoindole-1,3-dione has a molecular weight of 577.68 g/mol, XLogP of 5.34, 9 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]isoindole-1,3-dione is sourced from PubChem (CID 6705603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).