Chemical ID: 6466229

CC1(CC2=C(C(C(=C(N2c3nc[nH]n3)N)C#N)c4cccc(c4OC)OC)C(=O)C1)C
Chemical ID:
6466229
Name [?]:
2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(N2c3nc[nH]n3)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:1,31,27,25,20,19,21,3,30,16,12,18,7,4,28,22,6,5,23,8,10,2,17,15,11,13,14,9,29,26,24/E:(1,2)/rA:31cCCCCCCCCNCNCNNNCNCCCCCCOCOCCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s9;s10;d11;s12;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:8.23007
Area:579.495
Solvation:-6.25732
Coulombic:-63.9416
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:2.79
LogP (Chemaxon):2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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