benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate

C41H43N3O9 — CID 6703030

About benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6703030) has the molecular formula C41H43N3O9 and a molecular weight of 721.81 g/mol. Its IUPAC name is benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6703030
• Molecular Formula: C41H43N3O9
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.30
• IUPAC Name: benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)O1)CC2
• InChI: InChI=1S/C41H43N3O9/c1-49-36-18-29-15-16-43(22-31(29)19-37(36)50-2)23-33-20-35(28-13-11-26(24-45)12-14-28)53-40(52-33)30-9-6-10-32(17-30)44-38(46)21-34(39(44)47)42-41(48)51-25-27-7-4-3-5-8-27/h3-14,17-19,33-35,40,45H,15-16,20-25H2,1-2H3,(H,42,48)/t33-,34?,35+,40+/m1/s1
• InChIKey: ABJCQOHWYZMYKC-LVLCOERNSA-N
• XLogP: 5.36
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6703030) is benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate is COc1cc2c(cc1OC)CN(C[C@H]1C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(N4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)O1)CC2.

What is the InChIKey of benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate?

The InChIKey is ABJCQOHWYZMYKC-LVLCOERNSA-N. The full InChI is InChI=1S/C41H43N3O9/c1-49-36-18-29-15-16-43(22-31(29)19-37(36)50-2)23-33-20-35(28-13-11-26(24-45)12-14-28)53-40(52-33)30-9-6-10-32(17-30)44-38(46)21-34(39(44)47)42-41(48)51-25-27-7-4-3-5-8-27/h3-14,17-19,33-35,40,45H,15-16,20-25H2,1-2H3,(H,42,48)/t33-,34?,35+,40+/m1/s1.

What are the key properties of benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate?

benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 721.81 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[3-[(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]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6703030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).