methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate

C56H74N4O8 — CID 146555764

IUPACmethyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate
SMILESCOC(=O)c1cc(CC(C)C(C#N)(CCCN(C)CCc2cccc(C(=O)OC(C)C)c2)c2ccc(OC)c(OC)c2)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C56H74N4O8/c1-39(2)55(37-57,24-14-26-59(6)29-23-43-18-20-49(63-8)51(34-43)65-10)48-33-44(32-46(35-48)53(61)67-12)30-41(5)56(38-58,47-19-21-50(64-9)52(36-47)66-11)25-15-27-60(7)28-22-42-16-13-17-45(31-42)54(62)68-40(3)4/h13,16-21,31-36,39-41H,14-15,22-30H2,1-12H3
InChIKeyXNNGZECLLIAHHC-UHFFFAOYSA-N
MW931.23 g/mol
LogP10.04
Rot. Bonds27

About methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate

methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate (PubChem CID 146555764) has the molecular formula C56H74N4O8 and a molecular weight of 931.23 g/mol. Its IUPAC name is methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate
PubChem CID146555764
Molecular FormulaC56H74N4O8
Molecular Weight931.23 g/mol
Exact Mass930.55
IUPAC Namemethyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate
SMILESCOC(=O)c1cc(CC(C)C(C#N)(CCCN(C)CCc2cccc(C(=O)OC(C)C)c2)c2ccc(OC)c(OC)c2)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C56H74N4O8/c1-39(2)55(37-57,24-14-26-59(6)29-23-43-18-20-49(63-8)51(34-43)65-10)48-33-44(32-46(35-48)53(61)67-12)30-41(5)56(38-58,47-19-21-50(64-9)52(36-47)66-11)25-15-27-60(7)28-22-42-16-13-17-45(31-42)54(62)68-40(3)4/h13,16-21,31-36,39-41H,14-15,22-30H2,1-12H3
InChIKeyXNNGZECLLIAHHC-UHFFFAOYSA-N
XLogP10.04
TPSA143.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.23
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate
CID 156571035
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314
methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
CID 138630779
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate?
The IUPAC name of methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate (CID 146555764) is methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate.
What is the SMILES notation for methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate?
The canonical SMILES for methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate is COC(=O)c1cc(CC(C)C(C#N)(CCCN(C)CCc2cccc(C(=O)OC(C)C)c2)c2ccc(OC)c(OC)c2)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate?
The InChIKey is XNNGZECLLIAHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N4O8/c1-39(2)55(37-57,24-14-26-59(6)29-23-43-18-20-49(63-8)51(34-43)65-10)48-33-44(32-46(35-48)53(61)67-12)30-41(5)56(38-58,47-19-21-50(64-9)52(36-47)66-11)25-15-27-60(7)28-22-42-16-13-17-45(31-42)54(62)68-40(3)4/h13,16-21,31-36,39-41H,14-15,22-30H2,1-12H3.
What are the key properties of methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate?
methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate has a molecular weight of 931.23 g/mol, XLogP of 10.04, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate is sourced from PubChem (CID 146555764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).