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

C40H44N4O7 — CID 3429625

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

prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 3429625) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 3429625
• Molecular Formula: C40H44N4O7
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.32
• IUPAC Name: prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H44N4O7/c1-3-23-49-40(46)41-25-30-5-4-6-34(24-30)31-11-13-33(14-12-31)39-50-37(28(2)38(51-39)32-9-7-29(27-45)8-10-32)26-42-19-21-43(22-20-42)35-15-17-36(18-16-35)44(47)48/h3-18,24,28,37-39,45H,1,19-23,25-27H2,2H3,(H,41,46)
• InChIKey: DLJAFFJBGXTEMR-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 126.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 3429625) is prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is DLJAFFJBGXTEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-3-23-49-40(46)41-25-30-5-4-6-34(24-30)31-11-13-33(14-12-31)39-50-37(28(2)38(51-39)32-9-7-29(27-45)8-10-32)26-42-19-21-43(22-20-42)35-15-17-36(18-16-35)44(47)48/h3-18,24,28,37-39,45H,1,19-23,25-27H2,2H3,(H,41,46).

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

prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 692.81 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 3429625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).