1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid

C35H39N3O7 — CID 146255370

About 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 146255370) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid
• PubChem CID: 146255370
• Molecular Formula: C35H39N3O7
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid
• SMILES: O=C(Cc1ccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
• InChI: InChI=1S/C35H39N3O7/c39-29-14-12-27(28-13-15-31(41)37-33(28)29)30(40)23-36-18-4-5-21-45-26-10-8-24(9-11-26)22-32(42)38-19-16-35(17-20-38,34(43)44)25-6-2-1-3-7-25/h1-3,6-15,30,36,39-40H,4-5,16-23H2,(H,37,41)(H,43,44)/t30-/m0/s1
• InChIKey: DCVSKLNBNVLNPJ-PMERELPUSA-N
• XLogP: 3.90
• TPSA: 152.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 146255370) is 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid is O=C(Cc1ccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.

What is the InChIKey of 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid?

The InChIKey is DCVSKLNBNVLNPJ-PMERELPUSA-N. The full InChI is InChI=1S/C35H39N3O7/c39-29-14-12-27(28-13-15-31(41)37-33(28)29)30(40)23-36-18-4-5-21-45-26-10-8-24(9-11-26)22-32(42)38-19-16-35(17-20-38,34(43)44)25-6-2-1-3-7-25/h1-3,6-15,30,36,39-40H,4-5,16-23H2,(H,37,41)(H,43,44)/t30-/m0/s1.

What are the key properties of 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid?

1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 613.71 g/mol, XLogP of 3.90, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146255370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).