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Chemical ID: 5813815

COc1ccc(cc1OC)C(=O)N2CCc3cc(c(cc3C2c4ccccc4)OC)OC

Chemical ID:

5813815

Name [?]:

(3,4-dimethoxyphenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-methanone

SMILES [?]:

COc1ccc(cc1OC)C(=O)N2CCc3cc(c(cc3C2c4ccccc4)OC)OC

InChi [?]:

InChI=1/C26H27NO5/c1-29-21-11-10-19(15-22(21)30-2)26(28)27-13-12-18-14-23(31-3)24(32-4)16-20(18)25(27)17-8-6-5-7-9-17/h5-11,14-16,25H,12-13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,10,32,30,26,25,27,24,28,5,4,15,14,17,7,20,23,16,6,21,3,8,18,19,22,11,13,12,2,9,31,29/E:(6,7)(8,9)/rA:32cCOCCCCCCOCCONCCCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;s22;s23;d24;s25;d26;d23s27;s19;s29;s18;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇NO₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	6.53524
Area:	629.395
Solvation:	-9.19964
Coulombic:	-46.0509

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.496
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.82
LogP (Chemaxon):	3.79

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value