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Chemical ID: 7436427
Chemical ID:
7436427
Name [?]:
2-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione
SMILES [?]:
CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)NCCc4ccc(c(c4)OC)OC)C
InChi [?]:
InChI=1/C30H34N2O6/c1-30(2)17-22(31-14-13-19-11-12-25(37-3)26(16-19)38-4)27(24(34)18-30)23(33)10-7-15-32-28(35)20-8-5-6-9-21(20)29(32)36/h5-6,8-9,11-12,16,31H,7,10,13-15,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,37,35,19,20,12,18,21,11,29,30,27,26,13,33,3,8,28,17,22,4,9,6,31,32,5,15,23,2,25,14,10,7,16,24,36,34/E:(1,2)(5,6)(8,9)(20,21)(28,29)(35,36)/rA:38nCCCCCCOCCOCCCNCOCCCCCCCONCCCCCCCCOCOCC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;d9;s9;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s4;s25;s26;s27;s28;d29;s30;d31;d28s32;s32;s34;s31;s36;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N2O6 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1924 |
Area: | 795.451 |
Solvation: | -7.69387 |
Coulombic: | -67.811 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 518.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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