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

C35H39N3O7 — CID 5081744

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

benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 5081744) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 5081744
• Molecular Formula: C35H39N3O7
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C35H39N3O7/c39-22-24-12-14-26(15-13-24)31-19-29(21-37-16-5-2-6-17-37)44-34(45-31)27-10-7-11-28(18-27)38-32(40)20-30(33(38)41)36-35(42)43-23-25-8-3-1-4-9-25/h1,3-4,7-15,18,29-31,34,39H,2,5-6,16-17,19-23H2,(H,36,42)
• InChIKey: NAYRMWLXEJLUOB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.77
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-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 5081744) is benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(c2cccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)c2)C1=O)OCc1ccccc1.

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

The InChIKey is NAYRMWLXEJLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7/c39-22-24-12-14-26(15-13-24)31-19-29(21-37-16-5-2-6-17-37)44-34(45-31)27-10-7-11-28(18-27)38-32(40)20-30(33(38)41)36-35(42)43-23-25-8-3-1-4-9-25/h1,3-4,7-15,18,29-31,34,39H,2,5-6,16-17,19-23H2,(H,36,42).

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

benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 613.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 5081744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).