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Chemical ID: 4661783
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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