ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C40H45N5O8 — CID 4568211

About ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 4568211) has the molecular formula C40H45N5O8 and a molecular weight of 723.83 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 4568211
• Molecular Formula: C40H45N5O8
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.33
• IUPAC Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H45N5O8/c1-2-51-38(47)25-42-40(48)41-24-29-4-3-5-33(22-29)30-10-12-32(13-11-30)39-52-36(23-37(53-39)31-8-6-28(27-46)7-9-31)26-43-18-20-44(21-19-43)34-14-16-35(17-15-34)45(49)50/h3-17,22,36-37,39,46H,2,18-21,23-27H2,1H3,(H2,41,42,48)
• InChIKey: OLSNUKJHBXONMS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 4568211) is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

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

What is the InChIKey of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is OLSNUKJHBXONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O8/c1-2-51-38(47)25-42-40(48)41-24-29-4-3-5-33(22-29)30-10-12-32(13-11-30)39-52-36(23-37(53-39)31-8-6-28(27-46)7-9-31)26-43-18-20-44(21-19-43)34-14-16-35(17-15-34)45(49)50/h3-17,22,36-37,39,46H,2,18-21,23-27H2,1H3,(H2,41,42,48).

What are the key properties of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 723.83 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 4568211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).