ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C36H42N2O4 — CID 155657592

IUPACethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5c(C)cc(OCCCC(C)(C)C#N)cc5C)c4)nc(CC)c3[C@H]21
InChIInChI=1S/C36H42N2O4/c1-7-29-32-26(18-28-33(32)34(28)35(39)40-8-2)19-30(38-29)42-20-24-11-9-12-25(17-24)31-22(3)15-27(16-23(31)4)41-14-10-13-36(5,6)21-37/h9,11-12,15-17,19,28,33-34H,7-8,10,13-14,18,20H2,1-6H3/t28-,33+,34+/m1/s1
InChIKeyYZUKVSRJKRQEMB-AFAVSPFMSA-N
MW566.74 g/mol
LogP7.66
Rot. Bonds12

About ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 155657592) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
PubChem CID155657592
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Nameethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5c(C)cc(OCCCC(C)(C)C#N)cc5C)c4)nc(CC)c3[C@H]21
InChIInChI=1S/C36H42N2O4/c1-7-29-32-26(18-28-33(32)34(28)35(39)40-8-2)19-30(38-29)42-20-24-11-9-12-25(17-24)31-22(3)15-27(16-23(31)4)41-14-10-13-36(5,6)21-37/h9,11-12,15-17,19,28,33-34H,7-8,10,13-14,18,20H2,1-6H3/t28-,33+,34+/m1/s1
InChIKeyYZUKVSRJKRQEMB-AFAVSPFMSA-N
XLogP7.66
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate with MolForge

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Related Compounds

5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate
CID 144562832
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
CID 132579143
CID 132579143
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123146714
(2Z,3Z)-3-[2-[[3-[4-(4,4-dimethylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]prop-2-enylidene]-2-ethylidenebicyclo[3.1.0]hexane
CID 144566051
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 155657592) is ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5c(C)cc(OCCCC(C)(C)C#N)cc5C)c4)nc(CC)c3[C@H]21.
What is the InChIKey of ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The InChIKey is YZUKVSRJKRQEMB-AFAVSPFMSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-7-29-32-26(18-28-33(32)34(28)35(39)40-8-2)19-30(38-29)42-20-24-11-9-12-25(17-24)31-22(3)15-27(16-23(31)4)41-14-10-13-36(5,6)21-37/h9,11-12,15-17,19,28,33-34H,7-8,10,13-14,18,20H2,1-6H3/t28-,33+,34+/m1/s1.
What are the key properties of ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 155657592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).