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Chemical ID: 4567297
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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