[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate

C42H51FN2O8 — CID 156718928

IUPAC[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate
SMILESCC(C)C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cnc2ccccc2c1)c1cc(F)cc(OCC(=O)C(C)C)c1
InChIInChI=1S/C42H51FN2O8/c1-27(2)12-11-16-38(47)52-26-42(5,6)39(48)40(49)45-19-10-9-15-35(45)41(50)53-37(18-17-29-20-30-13-7-8-14-34(30)44-24-29)31-21-32(43)23-33(22-31)51-25-36(46)28(3)4/h7-8,11,13-14,16,20-24,27-28,35,37H,9-10,12,15,17-19,25-26H2,1-6H3/b16-11-/t35-,37+/m0/s1
InChIKeyMHQLWXHZCIQXGC-UNMMGWLESA-N
MW730.87 g/mol
LogP7.32
Rot. Bonds17

About [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate

[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate (PubChem CID 156718928) has the molecular formula C42H51FN2O8 and a molecular weight of 730.87 g/mol. Its IUPAC name is [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate
PubChem CID156718928
Molecular FormulaC42H51FN2O8
Molecular Weight730.87 g/mol
Exact Mass730.36
IUPAC Name[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate
SMILESCC(C)C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cnc2ccccc2c1)c1cc(F)cc(OCC(=O)C(C)C)c1
InChIInChI=1S/C42H51FN2O8/c1-27(2)12-11-16-38(47)52-26-42(5,6)39(48)40(49)45-19-10-9-15-35(45)41(50)53-37(18-17-29-20-30-13-7-8-14-34(30)44-24-29)31-21-32(43)23-33(22-31)51-25-36(46)28(3)4/h7-8,11,13-14,16,20-24,27-28,35,37H,9-10,12,15,17-19,25-26H2,1-6H3/b16-11-/t35-,37+/m0/s1
InChIKeyMHQLWXHZCIQXGC-UNMMGWLESA-N
XLogP7.32
TPSA129.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate (CID 156718928) is [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate is CC(C)C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cnc2ccccc2c1)c1cc(F)cc(OCC(=O)C(C)C)c1.
What is the InChIKey of [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?
The InChIKey is MHQLWXHZCIQXGC-UNMMGWLESA-N. The full InChI is InChI=1S/C42H51FN2O8/c1-27(2)12-11-16-38(47)52-26-42(5,6)39(48)40(49)45-19-10-9-15-35(45)41(50)53-37(18-17-29-20-30-13-7-8-14-34(30)44-24-29)31-21-32(43)23-33(22-31)51-25-36(46)28(3)4/h7-8,11,13-14,16,20-24,27-28,35,37H,9-10,12,15,17-19,25-26H2,1-6H3/b16-11-/t35-,37+/m0/s1.
What are the key properties of [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?
[(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate has a molecular weight of 730.87 g/mol, XLogP of 7.32, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-fluoro-5-(3-methyl-2-oxobutoxy)phenyl]-3-quinolin-3-ylpropyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-methylhex-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 156718928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).