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Chemical ID: 6013877
Chemical ID:
6013877
Name [?]:
2-[8-(3-cyclopentylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)CCC4CCCC4)c5ccccc5
InChi [?]:
InChI=1/C30H38N4O3/c1-23-8-7-11-25(20-23)31-27(35)21-33-22-34(26-12-3-2-4-13-26)30(29(33)37)16-18-32(19-17-30)28(36)15-14-24-9-5-6-10-24/h2-4,7-8,11-13,20,24H,5-6,9-10,14-19,21-22H2,1H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,35,34,36,29,30,4,3,28,31,5,33,37,26,25,18,22,19,21,7,11,13,2,27,6,32,9,23,16,15,8,20,12,14,10,24,17/E:(3,4)(5,6)(9,10)(12,13)(16,17)(18,19)/rA:37cCCCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s12s15;d16;s15;s18;s19;s20;s15s21;s20;d23;s23;s25;s26;s27;s28;s29;s27s30;s14;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0134 |
Area: | 753.763 |
Solvation: | -4.83069 |
Coulombic: | -61.8516 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 502.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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