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Chemical ID: 5941468
Chemical ID:
5941468
Name [?]:
3-[4-(4-cinnamylpiperazin-1-yl)carbonylphenyl]amino-2-ethyl-isoindolin-1-one
SMILES [?]:
CCN1C(c2ccccc2C1=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC=Cc5ccccc5
InChi [?]:
InChI=1/C30H32N4O2/c1-2-34-28(26-12-6-7-13-27(26)30(34)36)31-25-16-14-24(15-17-25)29(35)33-21-19-32(20-22-33)18-8-11-23-9-4-3-5-10-23/h3-17,28,31H,2,18-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,34,33,35,7,8,29,32,36,30,6,9,16,18,15,19,28,24,26,23,27,31,17,14,5,10,4,20,11,13,25,22,3,21,12/E:(4,5)(9,10)(14,15)(16,17)(19,20)(21,22)/rA:36cCCNCCCCCCCCONCCCCCCCONCCNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3s10;d11;s4;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7019 |
Area: | 740.371 |
Solvation: | -3.80742 |
Coulombic: | -55.1156 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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