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

C41H58N2O8 — CID 122192635

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-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)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C41H58N2O8/c1-4-11-35(44)39(31-12-6-5-7-13-31)40(45)43-21-9-8-16-34(43)41(46)51-36(19-17-30-18-20-37(47-2)38(28-30)48-3)32-14-10-15-33(29-32)50-27-24-42-22-25-49-26-23-42/h4,10-11,14-15,18,20,28-29,31,34-36,39,44H,5-9,12-13,16-17,19,21-27H2,1-3H3/b11-4+/t34-,35+,36+,39-/m0/s1
InChIKeyVQUPFINQQWGWJI-KMANDWRCSA-N
MW706.92 g/mol
LogP6.15
Rot. Bonds16

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate (PubChem CID 122192635) has the molecular formula C41H58N2O8 and a molecular weight of 706.92 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-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[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate
PubChem CID122192635
Molecular FormulaC41H58N2O8
Molecular Weight706.92 g/mol
Exact Mass706.42
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-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)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIInChI=1S/C41H58N2O8/c1-4-11-35(44)39(31-12-6-5-7-13-31)40(45)43-21-9-8-16-34(43)41(46)51-36(19-17-30-18-20-37(47-2)38(28-30)48-3)32-14-10-15-33(29-32)50-27-24-42-22-25-49-26-23-42/h4,10-11,14-15,18,20,28-29,31,34-36,39,44H,5-9,12-13,16-17,19,21-27H2,1-3H3/b11-4+/t34-,35+,36+,39-/m0/s1
InChIKeyVQUPFINQQWGWJI-KMANDWRCSA-N
XLogP6.15
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

SAFit2
CID 86277887
{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-(3,3-Dimethyl-2-Oxopentanoyl)piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
CID 10371065
{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-{[(1s,2r)-2-Ethyl-1-Hydroxycyclohexyl](Oxo)acetyl}piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
CID 56962328
{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-{[(1r,2s)-2-Ethyl-1-Hydroxycyclohexyl](Oxo)acetyl}piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
CID 56962330
(1r)-3-(3,4-Dimethoxyphenyl)-1-{3-[2-(Morpholin-4-Yl)ethoxy]phenyl}propyl (2s)-1-[(2s,3r)-2-Cyclohexyl-3-Hydroxybutanoyl]piperidine-2-Carboxylate
CID 91936975
Shield-1
CID 44455162
[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
CID 145707024
(2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione
CID 155817649
(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
CID 155817650
(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-23,26-dimethoxy-11,18,21-trioxa-4-azatetracyclo[20.2.2.113,17.04,9]heptacosa-1(24),13(27),14,16,22,25-hexaene-3,10-dione
CID 155817656
2-Cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
CID 155817657
2-Cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
CID 155817658

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-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 [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate (CID 122192635) is [(1R)-3-(3,4-dimethoxyphenyl)-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 [(1R)-3-(3,4-dimethoxyphenyl)-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 [(1R)-3-(3,4-dimethoxyphenyl)-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)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-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 VQUPFINQQWGWJI-KMANDWRCSA-N. The full InChI is InChI=1S/C41H58N2O8/c1-4-11-35(44)39(31-12-6-5-7-13-31)40(45)43-21-9-8-16-34(43)41(46)51-36(19-17-30-18-20-37(47-2)38(28-30)48-3)32-14-10-15-33(29-32)50-27-24-42-22-25-49-26-23-42/h4,10-11,14-15,18,20,28-29,31,34-36,39,44H,5-9,12-13,16-17,19,21-27H2,1-3H3/b11-4+/t34-,35+,36+,39-/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(E,2S,3R)-2-cyclohexyl-3-hydroxyhex-4-enoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-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 706.92 g/mol, XLogP of 6.15, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-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 122192635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).