(3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one

C113H170F3N15O3 — CID 158304364

About (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one

(3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one (PubChem CID 158304364) has the molecular formula C113H170F3N15O3 and a molecular weight of 1843.70 g/mol. Its IUPAC name is (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one.

Molecular Properties

• Compound Name: (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
• PubChem CID: 158304364
• Molecular Formula: C113H170F3N15O3
• Molecular Weight: 1843.70 g/mol
• Exact Mass: 1842.36
• IUPAC Name: (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
• SMILES: CN1CCN(CC[C@H](CC(=O)C2CCC(C)(F)CC2)c2ccccc2)C[C@@H]1CN(CCCCN)C1CCCc2cccnc21.CN1CCN(CC[C@H](CC(=O)C2CCC(C)(F)CC2)c2ccccc2)C[C@H]1CN(CCCCN)C1CCCc2cccnc21.CN1C[C@@H]2CC[C@H]([C@H]1CN(CCCCN)C1CCCc3cccnc31)N2CC[C@@H](CC(=O)C1CCC(C)(F)CC1)c1ccccc1
• InChI: InChI=1S/C39H58FN5O.2C37H56FN5O/c1-39(40)20-17-30(18-21-39)37(46)26-32(29-10-4-3-5-11-29)19-25-45-33-15-16-34(45)36(43(2)27-33)28-44(24-7-6-22-41)35-14-8-12-31-13-9-23-42-38(31)35;2*1-37(38)18-15-30(16-19-37)35(44)26-32(29-10-4-3-5-11-29)17-23-42-25-24-41(2)33(27-42)28-43(22-7-6-20-39)34-14-8-12-31-13-9-21-40-36(31)34/h3-5,9-11,13,23,30,32-36H,6-8,12,14-22,24-28,41H2,1-2H3;2*3-5,9-11,13,21,30,32-34H,6-8,12,14-20,22-28,39H2,1-2H3/t30?,32-,33-,34+,35?,36+,39?;30?,32-,33+,34?,37?;30?,32-,33-,34?,37?/m011/s1
• InChIKey: GMWXMTKBHKNPHT-OVBIARPNSA-N
• XLogP: 19.03
• TPSA: 197.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.70
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one?

The IUPAC name of (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one (CID 158304364) is (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one.

What is the SMILES notation for (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one?

The canonical SMILES for (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one is CN1CCN(CC[C@H](CC(=O)C2CCC(C)(F)CC2)c2ccccc2)C[C@@H]1CN(CCCCN)C1CCCc2cccnc21.CN1CCN(CC[C@H](CC(=O)C2CCC(C)(F)CC2)c2ccccc2)C[C@H]1CN(CCCCN)C1CCCc2cccnc21.CN1C[C@@H]2CC[C@H]([C@H]1CN(CCCCN)C1CCCc3cccnc31)N2CC[C@@H](CC(=O)C1CCC(C)(F)CC1)c1ccccc1.

What is the InChIKey of (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one?

The InChIKey is GMWXMTKBHKNPHT-OVBIARPNSA-N. The full InChI is InChI=1S/C39H58FN5O.2C37H56FN5O/c1-39(40)20-17-30(18-21-39)37(46)26-32(29-10-4-3-5-11-29)19-25-45-33-15-16-34(45)36(43(2)27-33)28-44(24-7-6-22-41)35-14-8-12-31-13-9-23-42-38(31)35;2*1-37(38)18-15-30(16-19-37)35(44)26-32(29-10-4-3-5-11-29)17-23-42-25-24-41(2)33(27-42)28-43(22-7-6-20-39)34-14-8-12-31-13-9-21-40-36(31)34/h3-5,9-11,13,23,30,32-36H,6-8,12,14-22,24-28,41H2,1-2H3;2*3-5,9-11,13,21,30,32-34H,6-8,12,14-20,22-28,39H2,1-2H3/t30?,32-,33-,34+,35?,36+,39?;30?,32-,33+,34?,37?;30?,32-,33-,34?,37?/m011/s1.

What are the key properties of (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one?

(3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one has a molecular weight of 1843.70 g/mol, XLogP of 19.03, 42 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one is sourced from PubChem (CID 158304364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).