Chemical ID: 4661783

CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3c4ccccc4ccc3OC
Chemical ID:
4661783
Name [?]:
6-amino-8-(2-methoxy-1-naphthyl)-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)c3c4ccccc4ccc3OC
InChi [?]:
InChI=1/C24H21N5O/c1-29-10-9-17-18(11-25)23(28)24(13-26,14-27)22(19(17)12-29)21-16-6-4-3-5-15(16)7-8-20(21)30-2/h3-9,19,22H,10,12,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,23,22,24,21,26,27,4,3,12,7,15,17,25,20,5,11,6,28,19,8,10,9,13,16,18,14,2,29/E:(13,14)(26,27)/rA:30cCNCCCCCCCCCCNNCNCNCCCCCCCCCCOC/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;s25;d26;d19s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21N5O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:3
ZAP Information [?]
Total:10.6712
Area:561.899
Solvation:-3.37626
Coulombic:-39.7111
Bond Count [?]
All:33
Single:23
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:395.457
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.91
LogP (Chemaxon):1.55

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Experimental Annotations

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Descriptor Annotations

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