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Chemical ID: 5930720
Chemical ID:
5930720
Name [?]:
ethyl [3-[5-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] butanedioate
SMILES [?]:
CCOC(=O)CCC(=O)Oc1cccc(c1)c2c(n3cccc(c3n2)C)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C28H37N3O4/c1-8-34-22(32)14-15-23(33)35-21-13-9-12-20(17-21)24-26(30-28(6,7)18-27(3,4)5)31-16-10-11-19(2)25(31)29-24/h9-13,16-17,30H,8,14-15,18H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,26,33,34,35,29,30,2,13,21,22,14,12,6,7,20,16,31,23,15,11,4,8,17,24,18,32,28,25,27,19,5,9,3,10/E:(3,4,5)(6,7)/rA:35nCCOCOCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s23;s18;s27;s28;s28;s28;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5876 |
Area: | 724.683 |
Solvation: | -3.52949 |
Coulombic: | -60.7793 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.611 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.46 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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