[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C44H54N4O9 — CID 70300688

About [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 70300688) has the molecular formula C44H54N4O9 and a molecular weight of 782.93 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 70300688
• Molecular Formula: C44H54N4O9
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.39
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• SMILES: CC(=O)NCCN1CCCc2ccc(COC3CN(C(=O)OCc4cccc(CON(O)O)c4)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc21
• InChI: InChI=1S/C44H54N4O9/c1-33(49)45-20-23-46-21-6-12-39-14-13-37(27-42(39)46)30-55-43-28-47(44(50)56-31-35-10-5-11-36(26-35)32-57-48(51)52)22-19-41(43)38-15-17-40(18-16-38)54-25-7-24-53-29-34-8-3-2-4-9-34/h2-5,8-11,13-18,26-27,41,43,51-52H,6-7,12,19-25,28-32H2,1H3,(H,45,49)
• InChIKey: WAYNUONUAMMFAQ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 142.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 70300688) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(=O)NCCN1CCCc2ccc(COC3CN(C(=O)OCc4cccc(CON(O)O)c4)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc21.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is WAYNUONUAMMFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O9/c1-33(49)45-20-23-46-21-6-12-39-14-13-37(27-42(39)46)30-55-43-28-47(44(50)56-31-35-10-5-11-36(26-35)32-57-48(51)52)22-19-41(43)38-15-17-40(18-16-38)54-25-7-24-53-29-34-8-3-2-4-9-34/h2-5,8-11,13-18,26-27,41,43,51-52H,6-7,12,19-25,28-32H2,1H3,(H,45,49).

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 782.93 g/mol, XLogP of 6.78, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70300688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).