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Chemical ID: 6146566
Chemical ID:
6146566
Name [?]:
ethyl 6,8-dimethyl-4-(3-pyridylmethylamino)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(cc(cc2c1NCc3cccnc3)C)C
InChi [?]:
InChI=1/C20H21N3O2/c1-4-25-20(24)17-12-23-18-14(3)8-13(2)9-16(18)19(17)22-11-15-6-5-7-21-10-15/h5-10,12H,4,11H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,25,2,20,19,21,11,13,23,17,7,12,10,18,14,6,9,15,4,22,16,8,5,3/rA:25nCCOCOCCNCCCCCCCNCCCCCNCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4375 |
Area: | 548.841 |
Solvation: | -3.28358 |
Coulombic: | -40.7026 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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