Chemical ID: 5179674

CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)Cc3ccccc3
Chemical ID:
5179674
Name [?]:
6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES [?]:
CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)Cc3ccccc3
InChi [?]:
InChI=1/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,4,3,19,12,7,15,17,20,5,11,6,8,10,9,13,16,18,14,2/E:(3,4)(5,6)(12,13)(22,23)/rA:25cCNCCCCCCCCCCNNCNCNCCCCCCC/rB:s1;s2;s3;d4;s5;s2s6;s6;s8;s9;s5d10;s11;t12;s10;s9;t15;s9;t17;s8;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:9.92397
Area:508.704
Solvation:-2.79364
Coulombic:-32.1508
Bond Count [?]
All:27
Single:19
Double:5
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:329.399
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.3
LogP (Chemaxon):1.2

Name Annotations

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Descriptor Annotations

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