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

C34H39ClN2O6 — CID 4223776

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

prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 4223776) has the molecular formula C34H39ClN2O6 and a molecular weight of 607.15 g/mol. Its IUPAC name is prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 4223776
• Molecular Formula: C34H39ClN2O6
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.25
• IUPAC Name: prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H39ClN2O6/c1-3-20-41-33(39)36-29-14-8-26(9-15-29)32-42-30(23(2)31(43-32)25-6-4-24(22-38)5-7-25)21-37-18-16-34(40,17-19-37)27-10-12-28(35)13-11-27/h3-15,23,30-32,38,40H,1,16-22H2,2H3,(H,36,39)
• InChIKey: NWQWEPVCDRJPPX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	6.34
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-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (CID 4223776) is prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is NWQWEPVCDRJPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O6/c1-3-20-41-33(39)36-29-14-8-26(9-15-29)32-42-30(23(2)31(43-32)25-6-4-24(22-38)5-7-25)21-37-18-16-34(40,17-19-37)27-10-12-28(35)13-11-27/h3-15,23,30-32,38,40H,1,16-22H2,2H3,(H,36,39).

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

prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 607.15 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 4223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).