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Chemical ID: 5974706
Chemical ID:
5974706
Name [?]:
2-allyl-5-(3-benzyloxyphenyl)-8-isopentyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)CCN1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C27H31N3O3/c1-4-14-30-23-17-29(15-13-19(2)3)26(31)24(23)25(28-27(30)32)21-11-8-12-22(16-21)33-18-20-9-6-5-7-10-20/h4-12,16,19,25H,1,13-15,17-18H2,2-3H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:19,1,3,18,31,30,32,22,29,33,21,23,4,17,5,25,7,27,2,28,20,24,8,9,12,10,14,13,6,16,11,15,26/E:(2,3)(6,7)(9,10)/rA:33cCCCCCNCCCCOCNCONCCCCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s12;s13;d14;s8s14;s16;s17;d18;s12;s20;d21;s22;d23;d20s24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2834 |
Area: | 707.281 |
Solvation: | -4.39861 |
Coulombic: | -58.7242 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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