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Chemical ID: 5998573
Chemical ID:
5998573
Name [?]:
3-[(4-acetylpiperazin-1-yl)carbonylmethyl]-8-(3-cyclopentylpropanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
CC(=O)N1CCN(CC1)C(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)CCC4CCCC4)c5ccccc5
InChi [?]:
InChI=1/C29H41N5O4/c1-23(35)30-17-19-32(20-18-30)27(37)21-33-22-34(25-9-3-2-4-10-25)29(28(33)38)13-15-31(16-14-29)26(36)12-11-24-7-5-6-8-24/h2-4,9-10,24H,5-8,11-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,36,35,37,30,31,29,32,34,38,27,26,19,23,20,22,5,9,6,8,12,14,2,28,33,24,10,17,16,4,21,7,13,15,3,25,11,18/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/rA:38cCCONCCNCCCOCNCNCCOCCNCCCOCCCCCCCCCCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;s13;s14;s15;s13s16;d17;s16;s19;s20;s21;s16s22;s21;d24;s24;s26;s27;s28;s29;s30;s28s31;s15;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H41N5O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1343 |
Area: | 772.317 |
Solvation: | -6.17365 |
Coulombic: | -70.7873 |
Bond Count [?]
All: | 42 |
Single: | 35 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 523.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.85 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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