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Chemical ID: 6042082
Chemical ID:
6042082
Name [?]:
5-[3-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]carbonylpropyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C25H29N3O5/c1-18-4-6-21-20(13-18)28(25(30)16-31-21)8-2-3-24(29)27-11-9-26(10-12-27)15-19-5-7-22-23(14-19)33-17-32-22/h4-7,13-14H,2-3,8-12,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,3,26,4,27,13,20,22,19,23,7,30,24,11,32,2,25,6,5,28,29,16,9,21,18,8,17,10,12,33,31/E:(9,10)(11,12)/rA:33nCCCCCCCNCOCOCCCCONCCNCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.911 |
Area: | 693.03 |
Solvation: | -6.41471 |
Coulombic: | -60.9479 |
Bond Count [?]
All: | 37 |
Single: | 29 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.515 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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