Chemical ID: 4567297

CCOc1cc2c(cc1OC)c(nc(n2)c3ccc(c(c3)OC)OC)N4CC5(CC4CC(C5)(C)C)C
Chemical ID:
4567297
Name [?]:
2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-quinazoline
SMILES [?]:
CCOc1cc2c(cc1OC)c(nc(n2)c3ccc(c(c3)OC)OC)N4CC5(CC4CC(C5)(C)C)C
InChi [?]:
InChI=1/C29H37N3O4/c1-8-36-25-13-21-20(12-24(25)35-7)27(32-17-29(4)15-19(32)14-28(2,3)16-29)31-26(30-21)18-9-10-22(33-5)23(11-18)34-6/h9-13,19H,8,14-17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,34,35,36,25,23,11,2,17,18,21,8,5,31,29,33,27,16,30,7,6,19,20,9,4,14,12,32,28,15,13,26,24,22,10,3/E:(2,3)/rA:36cCCOCCCCCCOCCNCNCCCCCCOCOCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;d12;s13;s6d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s12;s26;s27;s28;s26s29;s30;s31;s28s32;s32;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37N3O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:3
ZAP Information [?]
Total:10.174
Area:720.526
Solvation:-7.83912
Coulombic:-47.3975
Bond Count [?]
All:40
Single:32
Double:8
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:491.622
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.39
LogP (Chemaxon):6.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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