4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

C34H51N5O5 — CID 10232593

About 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (PubChem CID 10232593) has the molecular formula C34H51N5O5 and a molecular weight of 609.81 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
• PubChem CID: 10232593
• Molecular Formula: C34H51N5O5
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.39
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
• SMILES: CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)cc2)CC1
• InChI: InChI=1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/t28-/m0/s1
• InChIKey: CWGYJBGNFPFHHN-NDEPHWFRSA-N
• XLogP: 4.80
• TPSA: 135.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (CID 10232593) is 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)cc2)CC1.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?

The InChIKey is CWGYJBGNFPFHHN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/t28-/m0/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?

4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide has a molecular weight of 609.81 g/mol, XLogP of 4.80, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 10232593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).