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Chemical ID: 4124922
Chemical ID:
4124922
Name [?]:
2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(N2c3[nH]ncn3)N)C#N)c4cccc(c4OC)OC)C(=O)C1)C
InChi [?]:
InChI=1/C22H24N6O3/c1-22(2)8-14-18(15(29)9-22)17(12-6-5-7-16(30-3)19(12)31-4)13(10-23)20(24)28(14)21-25-11-26-27-21/h5-7,11,17H,8-9,24H2,1-4H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,31,27,25,20,19,21,3,30,16,13,18,7,4,28,22,6,5,23,8,10,2,17,15,14,12,11,9,29,26,24/E:(1,2)/rA:31cCCCCCCCCNCNNCNNCNCCCCCCOCOCCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s9;s10;s11;d12;d10s13;s8;s7;t16;s6;s18;d19;s20;d21;d18s22;s23;s24;s22;s26;s5;d28;s2s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N6O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.20287 |
Area: | 585.778 |
Solvation: | -6.44158 |
Coulombic: | -63.0003 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.61 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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