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Chemical ID: 6466417
Chemical ID:
6466417
Name [?]:
4-(4-benzyl-1-piperidyl)-2-isobutyl-6,7-dimethoxy-quinazoline
SMILES [?]:
CC(C)Cc1nc2cc(c(cc2c(n1)N3CCC(CC3)Cc4ccccc4)OC)OC
InChi [?]:
InChI=1/C26H33N3O2/c1-18(2)14-25-27-22-17-24(31-4)23(30-3)16-21(22)26(28-25)29-12-10-20(11-13-29)15-19-8-6-5-7-9-19/h5-9,16-18,20H,10-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,29,31,25,24,26,23,27,17,19,16,20,4,21,11,8,2,22,18,12,7,10,9,5,13,6,14,15,28,30/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCNCCCCCCCNNCCCCCCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s9;d10;s7s11;d12;d5s13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s10;s28;s9;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4108 |
Area: | 651.799 |
Solvation: | -4.88415 |
Coulombic: | -33.9384 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 6.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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