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Chemical ID: 5930644
Chemical ID:
5930644
Name [?]:
[4-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccc(cc4n3)C)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C33H41N3O3/c1-8-9-20-38-26-14-12-25(13-15-26)31(37)39-27-16-10-24(11-17-27)29-30(35-33(6,7)22-32(3,4)5)36-19-18-23(2)21-28(36)34-29/h10-19,21,35H,8-9,20,22H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,30,37,38,39,33,34,2,3,17,19,8,10,7,11,16,20,25,24,4,27,35,26,18,9,6,15,28,21,22,12,36,32,29,31,23,13,5,14/E:(3,4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:39nCCCCOCCCCCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s22;s23;d24;s25;d26;s23s27;s21d28;s26;s22;s31;s32;s32;s32;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H41N3O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.3641 |
Area: | 796.245 |
Solvation: | -3.54204 |
Coulombic: | -54.3534 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 527.697 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 9.54 |
LogP (Chemaxon): | 8.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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