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Chemical ID: 5999319
Chemical ID:
5999319
Name [?]:
3-[(4-acetylpiperazin-1-yl)carbonylmethyl]-N-(m-tolyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
Cc1cccc(c1)NC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N5CCN(CC5)C(=O)C
InChi [?]:
InChI=1/C29H36N6O4/c1-22-7-6-8-24(19-22)30-28(39)33-13-11-29(12-14-33)27(38)34(21-35(29)25-9-4-3-5-10-25)20-26(37)32-17-15-31(16-18-32)23(2)36/h3-10,19H,11-18,20-21H2,1-2H3,(H,30,39)
InChi Info:
AuxInfo=1/1/N:1,39,25,24,26,4,3,5,23,27,13,15,12,16,33,35,32,36,7,28,20,2,37,6,22,29,17,9,14,8,34,31,11,19,21,38,30,18,10/E:(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:39cCCCCCCCNCONCCCCCCONCNCCCCCCCCONCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s14s20;s21;s22;d23;s24;d25;d22s26;s19;s28;d29;s29;s31;s32;s33;s34;s31s35;s34;d37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N6O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7225 |
Area: | 772.595 |
Solvation: | -6.59234 |
Coulombic: | -84.5381 |
Bond Count [?]
All: | 43 |
Single: | 33 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 532.634 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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