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Chemical ID: 6554627
Chemical ID:
6554627
Name [?]:
2-(4-methoxyphenyl)-N-(1-methyl-2-morpholino-2-phenyl-ethyl)-quinoline-4-carboxamide
SMILES [?]:
CC(C(c1ccccc1)N2CCOCC2)NC(=O)c3cc(nc4c3cccc4)c5ccc(cc5)OC
InChi [?]:
InChI=1/C30H31N3O3/c1-21(29(23-8-4-3-5-9-23)33-16-18-36-19-17-33)31-30(34)26-20-28(22-12-14-24(35-2)15-13-22)32-27-11-7-6-10-25(26)27/h3-15,20-21,29H,16-19H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,36,7,6,8,26,27,5,9,25,28,30,34,31,33,11,15,12,14,20,2,29,4,32,24,19,23,21,3,17,16,22,10,18,35,13/E:(4,5)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:36cCCCCCCCCCNCCOCCNCOCCCNCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;s10;s11;s12;s13;s10s14;s2;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;s21;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31N3O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.4765 |
Area: | 715.489 |
Solvation: | -5.41075 |
Coulombic: | -51.0166 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.2 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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