Chemical ID: 5179699

CC(C)C1C2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C
Chemical ID:
5179699
Name [?]:
2-acetyl-6-amino-8-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES [?]:
CC(C)C1C2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C
InChi [?]:
InChI=1/C17H19N5O/c1-10(2)15-14-7-22(11(3)23)5-4-12(14)13(6-18)16(21)17(15,8-19)9-20/h4,10,14-15H,5,7,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,9,8,19,6,14,16,2,21,10,11,5,4,12,13,20,15,17,18,7,22/E:(1,2)(8,9)(19,20)/rA:23cCCCCCCNCCCCCCCNCNNCNCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5d9;s10;d11;s4s12;s13;t14;s13;t16;s12;s11;t19;s7;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H19N5O
All Atoms:23
Heavy Atoms:23
Chiral Atoms:2
ZAP Information [?]
Total:8.86011
Area:484.663
Solvation:-3.25647
Coulombic:-41.0821
Bond Count [?]
All:24
Single:18
Double:3
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:309.366
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.72
LogP (Chemaxon):-0.39

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Descriptor Annotations

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