[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate

C41H58N2O6 — CID 122595176

IUPAC[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate
SMILESC/C=C/[C@@H](O)[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C41H58N2O6/c1-4-11-37(44)39(33-12-6-5-7-13-33)40(45)43-21-9-8-16-36(43)41(46)49-38(20-19-32-18-17-30(2)31(3)28-32)34-14-10-15-35(29-34)48-27-24-42-22-25-47-26-23-42/h4,10-11,14-15,17-18,28-29,33,36-39,44H,5-9,12-13,16,19-27H2,1-3H3/b11-4+/t36-,37+,38?,39-/m0/s1
InChIKeyQLDAZNYDKKDXBY-KELXHKSOSA-N
MW674.92 g/mol
LogP6.75
Rot. Bonds14

About [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate

[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate (PubChem CID 122595176) has the molecular formula C41H58N2O6 and a molecular weight of 674.92 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate
PubChem CID122595176
Molecular FormulaC41H58N2O6
Molecular Weight674.92 g/mol
Exact Mass674.43
IUPAC Name[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate
SMILESC/C=C/[C@@H](O)[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C41H58N2O6/c1-4-11-37(44)39(33-12-6-5-7-13-33)40(45)43-21-9-8-16-36(43)41(46)49-38(20-19-32-18-17-30(2)31(3)28-32)34-14-10-15-35(29-34)48-27-24-42-22-25-47-26-23-42/h4,10-11,14-15,17-18,28-29,33,36-39,44H,5-9,12-13,16,19-27H2,1-3H3/b11-4+/t36-,37+,38?,39-/m0/s1
InChIKeyQLDAZNYDKKDXBY-KELXHKSOSA-N
XLogP6.75
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate (CID 122595176) is [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate is C/C=C/[C@@H](O)[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(C)c(C)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate?
The InChIKey is QLDAZNYDKKDXBY-KELXHKSOSA-N. The full InChI is InChI=1S/C41H58N2O6/c1-4-11-37(44)39(33-12-6-5-7-13-33)40(45)43-21-9-8-16-36(43)41(46)49-38(20-19-32-18-17-30(2)31(3)28-32)34-14-10-15-35(29-34)48-27-24-42-22-25-47-26-23-42/h4,10-11,14-15,17-18,28-29,33,36-39,44H,5-9,12-13,16,19-27H2,1-3H3/b11-4+/t36-,37+,38?,39-/m0/s1.
What are the key properties of [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate?
[3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate has a molecular weight of 674.92 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 122595176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).