prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C34H40N2O6 — CID 4068719

About prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 4068719) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 4068719
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C34H40N2O6/c1-2-16-40-34(39)35-20-25-6-3-7-27(17-25)28-8-4-9-29(18-28)33-41-31(21-36-15-5-10-30(36)23-38)19-32(42-33)26-13-11-24(22-37)12-14-26/h2-4,6-9,11-14,17-18,30-33,37-38H,1,5,10,15-16,19-23H2,(H,35,39)
• InChIKey: BIKGRRHFKJNHEJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 4068719) is prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is BIKGRRHFKJNHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-2-16-40-34(39)35-20-25-6-3-7-27(17-25)28-8-4-9-29(18-28)33-41-31(21-36-15-5-10-30(36)23-38)19-32(42-33)26-13-11-24(22-37)12-14-26/h2-4,6-9,11-14,17-18,30-33,37-38H,1,5,10,15-16,19-23H2,(H,35,39).

What are the key properties of prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 572.70 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 4068719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).