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Chemical ID: 5930672
Chemical ID:
5930672
Name [?]:
[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 4-butylbenzoate
SMILES [?]:
CCCCc1ccc(cc1)C(=O)Oc2ccccc2c3c(n4ccc(cc4n3)C)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C33H41N3O2/c1-8-9-12-24-15-17-25(18-16-24)31(37)38-27-14-11-10-13-26(27)29-30(35-33(6,7)22-32(3,4)5)36-20-19-23(2)21-28(36)34-29/h10-11,13-21,35H,8-9,12,22H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,29,36,37,38,32,33,2,3,17,16,4,18,15,6,10,7,9,24,23,26,34,25,5,8,19,14,27,20,21,11,35,31,28,30,22,12,13/E:(3,4,5)(6,7)(15,16)(17,18)/rA:38nCCCCCCCCCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s22;d23;s24;d25;s22s26;s20d27;s25;s21;s30;s31;s31;s31;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H41N3O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.2808 |
Area: | 738.386 |
Solvation: | -2.17885 |
Coulombic: | -48.3981 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.698 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 10.32 |
LogP (Chemaxon): | 8.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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