[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate

C42H62N2O8 — CID 122192638

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIInChI=1S/C42H62N2O8/c1-30(2)27-36(45)40(32-11-6-5-7-12-32)41(46)44-20-9-8-15-35(44)42(47)52-37(18-16-31-17-19-38(48-3)39(28-31)49-4)33-13-10-14-34(29-33)51-26-23-43-21-24-50-25-22-43/h10,13-14,17,19,28-30,32,35-37,40,45H,5-9,11-12,15-16,18,20-27H2,1-4H3/t35-,36+,37+,40-/m0/s1
InChIKeyAPLZHKKBYPDDKH-BJPOHKFVSA-N
MW722.96 g/mol
LogP6.62
Rot. Bonds17

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate (PubChem CID 122192638) has the molecular formula C42H62N2O8 and a molecular weight of 722.96 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-hydroxy-5-methylhexanoyl]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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate
PubChem CID122192638
Molecular FormulaC42H62N2O8
Molecular Weight722.96 g/mol
Exact Mass722.45
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIInChI=1S/C42H62N2O8/c1-30(2)27-36(45)40(32-11-6-5-7-12-32)41(46)44-20-9-8-15-35(44)42(47)52-37(18-16-31-17-19-38(48-3)39(28-31)49-4)33-13-10-14-34(29-33)51-26-23-43-21-24-50-25-22-43/h10,13-14,17,19,28-30,32,35-37,40,45H,5-9,11-12,15-16,18,20-27H2,1-4H3/t35-,36+,37+,40-/m0/s1
InChIKeyAPLZHKKBYPDDKH-BJPOHKFVSA-N
XLogP6.62
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate (CID 122192638) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]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-hydroxy-5-methylhexanoyl]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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate is COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?
The InChIKey is APLZHKKBYPDDKH-BJPOHKFVSA-N. The full InChI is InChI=1S/C42H62N2O8/c1-30(2)27-36(45)40(32-11-6-5-7-12-32)41(46)44-20-9-8-15-35(44)42(47)52-37(18-16-31-17-19-38(48-3)39(28-31)49-4)33-13-10-14-34(29-33)51-26-23-43-21-24-50-25-22-43/h10,13-14,17,19,28-30,32,35-37,40,45H,5-9,11-12,15-16,18,20-27H2,1-4H3/t35-,36+,37+,40-/m0/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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate has a molecular weight of 722.96 g/mol, XLogP of 6.62, 17 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-hydroxy-5-methylhexanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 122192638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).