Chemical ID: 6200763

Cc1ccc(cc1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4nc[nH]n4)N)C#N
Chemical ID:
6200763
Name [?]:
2-amino-7,7-dimethyl-5-oxo-4-(p-tolyl)-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4nc[nH]n4)N)C#N
InChi [?]:
InChI=1/C21H22N6O/c1-12-4-6-13(7-5-12)17-14(10-22)19(23)27(20-24-11-25-26-20)15-8-21(2,3)9-16(28)18(15)17/h4-7,11,17H,8-9,23H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,19,20,3,7,4,6,18,16,27,23,2,5,9,12,14,8,13,10,21,17,28,26,22,24,25,11,15/E:(2,3)(4,5)(6,7)/rA:28cCCCCCCCCCCNCCCOCCCCCCNCNNNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;s8d12;s13;d14;s14;s16;s12s17;s17;s17;s11;s21;d22;s23;d21s24;s10;s9;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N6O
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.0744
Area:542.012
Solvation:-3.47591
Coulombic:-50.3589
Bond Count [?]
All:31
Single:22
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:374.439
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.66
LogP (Chemaxon):3.35

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Descriptor Annotations

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