(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride

C36H46F2N4O6 — CID 118513215

About (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride

(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 118513215) has the molecular formula C36H46F2N4O6 and a molecular weight of 668.78 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 118513215
• Molecular Formula: C36H46F2N4O6
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.34
• IUPAC Name: (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.NC1CCC(N(C(=O)O)c2cc(OCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C36H44N4O6.2FH/c37-25-10-12-26(13-11-25)40(36(44)45)31-22-27(14-15-28(31)24-8-4-3-5-9-24)46-21-7-2-1-6-20-38-23-33(42)29-16-18-32(41)35-30(29)17-19-34(43)39-35;;/h3-5,8-9,14-19,22,25-26,33,38,41-42H,1-2,6-7,10-13,20-21,23,37H2,(H,39,43)(H,44,45);2*1H/t25?,26?,33-;;/m0../s1
• InChIKey: BMKGVTINGBNSSW-VQRHJKDJSA-N
• XLogP: 6.22
• TPSA: 161.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
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 (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The IUPAC name of (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 118513215) is (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The canonical SMILES for (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.NC1CCC(N(C(=O)O)c2cc(OCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc2-c2ccccc2)CC1.

What is the InChIKey of (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The InChIKey is BMKGVTINGBNSSW-VQRHJKDJSA-N. The full InChI is InChI=1S/C36H44N4O6.2FH/c37-25-10-12-26(13-11-25)40(36(44)45)31-22-27(14-15-28(31)24-8-4-3-5-9-24)46-21-7-2-1-6-20-38-23-33(42)29-16-18-32(41)35-30(29)17-19-34(43)39-35;;/h3-5,8-9,14-19,22,25-26,33,38,41-42H,1-2,6-7,10-13,20-21,23,37H2,(H,39,43)(H,44,45);2*1H/t25?,26?,33-;;/m0../s1.

What are the key properties of (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride?

(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 668.78 g/mol, XLogP of 6.22, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118513215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).