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Chemical ID: 6041882
Chemical ID:
6041882
Name [?]:
5-[3-(4-benzylpiperazin-1-yl)carbonylpropyl]-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C27H35N3O3/c1-27(2,3)22-11-12-24-23(18-22)30(26(32)20-33-24)13-7-10-25(31)29-16-14-28(15-17-29)19-21-8-5-4-6-9-21/h4-6,8-9,11-12,18H,7,10,13-17,19-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,31,30,32,17,29,33,18,6,7,16,23,25,22,26,10,27,14,28,5,9,8,19,12,2,24,21,11,20,13,15/E:(1,2,3)(5,6)(8,9)(14,15)(16,17)/rA:33nCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9913 |
Area: | 712.639 |
Solvation: | -4.82473 |
Coulombic: | -46.9423 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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