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Chemical ID: 3927837
Chemical ID:
3927837
Name [?]:
8,8-dimethyl-3-(1-piperidylcarbonyl)-10-(pyrrolidin-1-ylcarbonylmethyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)N3CCCCC3)CC(=O)N4CCCC4)C
InChi [?]:
InChI=1/C22H29N3O4/c1-22(2)21(28)25(15-19(26)23-10-6-7-11-23)17-14-16(8-9-18(17)29-22)20(27)24-12-4-3-5-13-24/h8-9,14H,3-7,10-13,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,18,17,19,26,27,9,10,25,28,16,20,7,21,8,6,11,22,13,3,2,24,15,5,23,14,4,12/E:(1,2)(4,5)(6,7)(10,11)(12,13)/rA:29nCCCONCCCCCCOCONCCCCCCCONCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s18;s15s19;s5;s21;d22;s22;s24;s25;s26;s24s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.594 |
Area: | 599.367 |
Solvation: | -4.39016 |
Coulombic: | -58.4371 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.66 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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