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Chemical ID: 6187511

COc1ccc(cc1OC)CCNC(=O)COc2cccc3c2CCN(C3=O)Cc4ccccc4

Chemical ID:

6187511

Name [?]:

2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

SMILES [?]:

COc1ccc(cc1OC)CCNC(=O)COc2cccc3c2CCN(C3=O)Cc4ccccc4

InChi [?]:

InChI=1/C28H30N2O5/c1-33-25-12-11-20(17-26(25)34-2)13-15-29-27(31)19-35-24-10-6-9-23-22(24)14-16-30(28(23)32)18-21-7-4-3-5-8-21/h3-12,17H,13-16,18-19H2,1-2H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,10,33,32,34,20,31,35,21,19,5,4,11,24,12,25,7,29,16,6,30,23,22,18,3,8,14,27,13,26,15,28,2,9,17/E:(4,5)(7,8)/rA:35nCOCCCCCCOCCCNCOCOCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s22s26;d27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0844
Area:	748.914
Solvation:	-8.63848
Coulombic:	-61.0902

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	474.548
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.64
LogP (Chemaxon):	3.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value