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Chemical ID: 6926712
Chemical ID:
6926712
Name [?]:
methyl 4-(6-amino-5,7,7-tricyano-2-isopropyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
SMILES [?]:
CC(C)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C23H23N5O2/c1-14(2)28-9-8-17-18(10-24)21(27)23(12-25,13-26)20(19(17)11-28)15-4-6-16(7-5-15)22(29)30-3/h4-8,14,19-20H,9,11,27H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,22,26,23,25,6,5,14,9,17,19,2,21,24,7,13,8,10,12,27,11,15,18,20,16,4,28,29/E:(1,2)(4,5)(6,7)(12,13)(25,26)/rA:30cCCCNCCCCCCCCCCNNCNCNCCCCCCCOOC/rB:s1;s2;s2;s4;s5;d6;s7;s4s8;s8;s10;s11;s7d12;s13;t14;s12;s11;t17;s11;t19;s10;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O2 |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.6557 |
Area: | 615.757 |
Solvation: | -3.73826 |
Coulombic: | -51.3208 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.55 |
LogP (Chemaxon): | 1.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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