2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C44H42N2O7 — CID 6703095

About 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6703095) has the molecular formula C44H42N2O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6703095
• Molecular Formula: C44H42N2O7
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.30
• IUPAC Name: 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)cc3)O1)CC2
• InChI: InChI=1S/C44H42N2O7/c1-50-40-21-32-19-20-45(24-34(32)22-41(40)51-2)26-35-23-39(30-13-11-28(27-47)12-14-30)53-44(52-35)31-17-15-29(16-18-31)36-8-4-3-7-33(36)25-46-42(48)37-9-5-6-10-38(37)43(46)49/h3-18,21-22,35,39,44,47H,19-20,23-27H2,1-2H3/t35-,39+,44+/m1/s1
• InChIKey: XPUCKHIVQVKDLI-SFXXTGOWSA-N
• XLogP: 7.26
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
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-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6703095) is 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)cc3)O1)CC2.

What is the InChIKey of 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is XPUCKHIVQVKDLI-SFXXTGOWSA-N. The full InChI is InChI=1S/C44H42N2O7/c1-50-40-21-32-19-20-45(24-34(32)22-41(40)51-2)26-35-23-39(30-13-11-28(27-47)12-14-30)53-44(52-35)31-17-15-29(16-18-31)36-8-4-3-7-33(36)25-46-42(48)37-9-5-6-10-38(37)43(46)49/h3-18,21-22,35,39,44,47H,19-20,23-27H2,1-2H3/t35-,39+,44+/m1/s1.

What are the key properties of 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 710.83 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6703095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).