2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C41H42N2O5 — CID 6694939

About 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6694939) has the molecular formula C41H42N2O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6694939
• Molecular Formula: C41H42N2O5
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.31
• IUPAC Name: 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O1)C1CCCC1
• InChI: InChI=1S/C41H42N2O5/c1-2-22-42(34-10-3-4-11-34)26-35-24-38(31-16-14-28(27-44)15-17-31)48-41(47-35)32-20-18-30(19-21-32)33-9-7-8-29(23-33)25-43-39(45)36-12-5-6-13-37(36)40(43)46/h2,5-9,12-21,23,34-35,38,41,44H,1,3-4,10-11,22,24-27H2/t35-,38+,41+/m0/s1
• InChIKey: JUSDXHKIKVIQGH-RHTSQMKOSA-N
• XLogP: 7.62
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6694939) is 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O1)C1CCCC1.

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

The InChIKey is JUSDXHKIKVIQGH-RHTSQMKOSA-N. The full InChI is InChI=1S/C41H42N2O5/c1-2-22-42(34-10-3-4-11-34)26-35-24-38(31-16-14-28(27-44)15-17-31)48-41(47-35)32-20-18-30(19-21-32)33-9-7-8-29(23-33)25-43-39(45)36-12-5-6-13-37(36)40(43)46/h2,5-9,12-21,23,34-35,38,41,44H,1,3-4,10-11,22,24-27H2/t35-,38+,41+/m0/s1.

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

2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 642.80 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6694939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).