Chemical ID: 7462077

CC1(C(=O)c2cc(c(cc2CN1CC(COc3ccccc3)O)OC)OC)C
Chemical ID:
7462077
Name [?]:
2-(2-hydroxy-3-phenoxy-propyl)-6,7-dimethoxy-3,3-dimethyl-1H-isoquinolin-4-one
SMILES [?]:
CC1(C(=O)c2cc(c(cc2CN1CC(COc3ccccc3)O)OC)OC)C
InChi [?]:
InChI=1/C22H27NO5/c1-22(2)21(25)18-11-20(27-4)19(26-3)10-15(18)12-23(22)13-16(24)14-28-17-8-6-5-7-9-17/h5-11,16,24H,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,25,27,20,19,21,18,22,9,6,11,13,15,10,14,17,5,8,7,3,2,12,23,4,24,26,16/E:(1,2)(6,7)(8,9)/rA:28cCCCOCCCCCCCNCCCOCCCCCCOOCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s8;s24;s7;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27NO5
All Atoms:55
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:6.15958
Area:609.294
Solvation:-9.07276
Coulombic:-51.4406
Bond Count [?]
All:30
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:385.454
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.33
LogP (Chemaxon):2.43

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Descriptor Annotations

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