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

C39H47N3O7 — CID 4649126

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

benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 4649126) has the molecular formula C39H47N3O7 and a molecular weight of 669.82 g/mol. Its IUPAC name is benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 4649126
• Molecular Formula: C39H47N3O7
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.34
• IUPAC Name: benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CC1C(CN2CCCCCCC2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H47N3O7/c1-27-34(24-41-20-8-3-2-4-9-21-41)48-38(49-36(27)31-16-14-29(25-43)15-17-31)32-18-12-28(13-19-32)23-42-35(44)22-33(37(42)45)40-39(46)47-26-30-10-6-5-7-11-30/h5-7,10-19,27,33-34,36,38,43H,2-4,8-9,20-26H2,1H3,(H,40,46)
• InChIKey: WDQMFGVBTWUHIP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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 benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 4649126) is benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC1C(CN2CCCCCCC2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is WDQMFGVBTWUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O7/c1-27-34(24-41-20-8-3-2-4-9-21-41)48-38(49-36(27)31-16-14-29(25-43)15-17-31)32-18-12-28(13-19-32)23-42-35(44)22-33(37(42)45)40-39(46)47-26-30-10-6-5-7-11-30/h5-7,10-19,27,33-34,36,38,43H,2-4,8-9,20-26H2,1H3,(H,40,46).

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

benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 669.82 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 4649126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).