benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C48H50N4O7 — CID 4651610

About benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4651610) has the molecular formula C48H50N4O7 and a molecular weight of 794.95 g/mol. Its IUPAC name is benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4651610
• Molecular Formula: C48H50N4O7
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.37
• IUPAC Name: benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2cccc(-c3cccc(C4OC(CN5CCN(Cc6ccccc6)CC5)CC(c5ccc(CO)cc5)O4)c3)c2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C48H50N4O7/c53-32-35-17-19-38(20-18-35)44-27-42(31-51-23-21-50(22-24-51)29-34-9-3-1-4-10-34)58-47(59-44)41-16-8-15-40(26-41)39-14-7-13-37(25-39)30-52-45(54)28-43(46(52)55)49-48(56)57-33-36-11-5-2-6-12-36/h1-20,25-26,42-44,47,53H,21-24,27-33H2,(H,49,56)
• InChIKey: ARYAUQYLBLOARL-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4651610) is benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2cccc(-c3cccc(C4OC(CN5CCN(Cc6ccccc6)CC5)CC(c5ccc(CO)cc5)O4)c3)c2)C1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The InChIKey is ARYAUQYLBLOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N4O7/c53-32-35-17-19-38(20-18-35)44-27-42(31-51-23-21-50(22-24-51)29-34-9-3-1-4-10-34)58-47(59-44)41-16-8-15-40(26-41)39-14-7-13-37(25-39)30-52-45(54)28-43(46(52)55)49-48(56)57-33-36-11-5-2-6-12-36/h1-20,25-26,42-44,47,53H,21-24,27-33H2,(H,49,56).

What are the key properties of benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 794.95 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4651610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).