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

C39H56N2O8 — CID 91936975

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIInChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1
InChIKeyRUPZPRKPEAFHDB-JEPHQYQUSA-N
MW680.88 g/mol
LogP5.59
Rot. Bonds15

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate (PubChem CID 91936975) has the molecular formula C39H56N2O8 and a molecular weight of 680.88 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
PubChem CID91936975
Molecular FormulaC39H56N2O8
Molecular Weight680.88 g/mol
Exact Mass680.40
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIInChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1
InChIKeyRUPZPRKPEAFHDB-JEPHQYQUSA-N
XLogP5.59
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

{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
SAFit2
CID 86277887
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
2-Piperidinecarboxylic acid, 1-[(1S)-1-oxo-2-phenylbutyl]-, 1,2-ethanediylbis[imino(2-oxo-2,1-ethanediyl)oxy-3,1-phenylene[(1R)-3-(3,4-dimethoxyphenyl)propylidene]] ester, (2S,2a(2)S)-
CID 9833574

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate (CID 91936975) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate is COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCCN3CCOCC3)c2)cc1OC.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate?
The InChIKey is RUPZPRKPEAFHDB-JEPHQYQUSA-N. The full InChI is InChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate has a molecular weight of 680.88 g/mol, XLogP of 5.59, 15 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-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 91936975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).