cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride

C101H123ClF4N6O14 — CID 158138031

About cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride

cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride (PubChem CID 158138031) has the molecular formula C101H123ClF4N6O14 and a molecular weight of 1756.57 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride
• PubChem CID: 158138031
• Molecular Formula: C101H123ClF4N6O14
• Molecular Weight: 1756.57 g/mol
• Exact Mass: 1754.87
• IUPAC Name: cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride
• SMILES: CC(C(=O)O)c1ccc(F)cc1.CC[C@@H](CC(=O)C(N)c1ccc(F)cc1)c1ccc(C(=O)OC)cc1.CC[C@@H](N)c1ccc(C(=O)OC)cc1.CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CC(C)CC(C)C2.CC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2ccc(F)cc2)NC12CC(C)CC(C)C2.C[C@@H]1CC(=O)C[C@H](C)C1.Cl
• InChI: InChI=1S/C27H33FN2O3.C26H29FN2O3.C20H22FNO3.C11H15NO2.C9H9FO2.C8H14O.ClH/c1-5-23(19-6-8-21(9-7-19)26(32)33-4)30-25(31)24(20-10-12-22(28)13-11-20)29-27(30)15-17(2)14-18(3)16-27;1-4-22(18-5-7-20(8-6-18)25(31)32)29-24(30)23(19-9-11-21(27)12-10-19)28-26(29)14-16(2)13-17(3)15-26;1-3-13(14-4-6-16(7-5-14)20(24)25-2)12-18(23)19(22)15-8-10-17(21)11-9-15;1-3-10(12)8-4-6-9(7-5-8)11(13)14-2;1-6(9(11)12)7-2-4-8(10)5-3-7;1-6-3-7(2)5-8(9)4-6;/h6-13,17-18,23-24,29H,5,14-16H2,1-4H3;5-12,16-17,22H,4,13-15H2,1-3H3,(H,31,32);4-11,13,19H,3,12,22H2,1-2H3;4-7,10H,3,12H2,1-2H3;2-6H,1H3,(H,11,12);6-7H,3-5H2,1-2H3;1H/t17?,18?,23-,24?,27?;16?,17?,22-,26?;13-,19?;10-;;6-,7+;/m1101.../s1
• InChIKey: IOVUDBUITVOPLP-JAUJBRPNSA-N
• XLogP: 20.94
• TPSA: 304.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.57
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride?

The IUPAC name of cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride (CID 158138031) is cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride.

What is the SMILES notation for cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride?

The canonical SMILES for cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride is CC(C(=O)O)c1ccc(F)cc1.CC[C@@H](CC(=O)C(N)c1ccc(F)cc1)c1ccc(C(=O)OC)cc1.CC[C@@H](N)c1ccc(C(=O)OC)cc1.CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CC(C)CC(C)C2.CC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2ccc(F)cc2)NC12CC(C)CC(C)C2.C[C@@H]1CC(=O)C[C@H](C)C1.Cl.

What is the InChIKey of cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride?

The InChIKey is IOVUDBUITVOPLP-JAUJBRPNSA-N. The full InChI is InChI=1S/C27H33FN2O3.C26H29FN2O3.C20H22FNO3.C11H15NO2.C9H9FO2.C8H14O.ClH/c1-5-23(19-6-8-21(9-7-19)26(32)33-4)30-25(31)24(20-10-12-22(28)13-11-20)29-27(30)15-17(2)14-18(3)16-27;1-4-22(18-5-7-20(8-6-18)25(31)32)29-24(30)23(19-9-11-21(27)12-10-19)28-26(29)14-16(2)13-17(3)15-26;1-3-13(14-4-6-16(7-5-14)20(24)25-2)12-18(23)19(22)15-8-10-17(21)11-9-15;1-3-10(12)8-4-6-9(7-5-8)11(13)14-2;1-6(9(11)12)7-2-4-8(10)5-3-7;1-6-3-7(2)5-8(9)4-6;/h6-13,17-18,23-24,29H,5,14-16H2,1-4H3;5-12,16-17,22H,4,13-15H2,1-3H3,(H,31,32);4-11,13,19H,3,12,22H2,1-2H3;4-7,10H,3,12H2,1-2H3;2-6H,1H3,(H,11,12);6-7H,3-5H2,1-2H3;1H/t17?,18?,23-,24?,27?;16?,17?,22-,26?;13-,19?;10-;;6-,7+;/m1101.../s1.

What are the key properties of cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride?

cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride has a molecular weight of 1756.57 g/mol, XLogP of 20.94, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride is sourced from PubChem (CID 158138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).