prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

C31H40N2O5 — CID 3542438

About prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 3542438) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 3542438
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc(C2OC(CN(CC=C)C3CCCC3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H40N2O5/c1-4-17-33(27-11-6-7-12-27)20-28-22(3)29(24-15-13-23(21-34)14-16-24)38-30(37-28)25-9-8-10-26(19-25)32-31(35)36-18-5-2/h4-5,8-10,13-16,19,22,27-30,34H,1-2,6-7,11-12,17-18,20-21H2,3H3,(H,32,35)
• InChIKey: CNFNMJQRUSYMCD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (CID 3542438) is prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc(C2OC(CN(CC=C)C3CCCC3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is CNFNMJQRUSYMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-4-17-33(27-11-6-7-12-27)20-28-22(3)29(24-15-13-23(21-34)14-16-24)38-30(37-28)25-9-8-10-26(19-25)32-31(35)36-18-5-2/h4-5,8-10,13-16,19,22,27-30,34H,1-2,6-7,11-12,17-18,20-21H2,3H3,(H,32,35).

What are the key properties of prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 3542438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).