Chemical ID: 5973115

CCOC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(=O)C
Chemical ID:
5973115
Name [?]:
ethyl 4-[4-(3-acetyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)butanoyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(=O)C
InChi [?]:
InChI=1/C21H27N3O6/c1-3-29-21(28)23-11-9-22(10-12-23)19(26)5-4-8-24-17-13-16(15(2)25)6-7-18(17)30-14-20(24)27/h6-7,13H,3-5,8-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,15,14,21,22,16,8,10,7,11,19,25,28,20,18,23,12,26,4,9,6,17,29,13,27,5,3,24/E:(9,10)(11,12)/rA:30nCCOCONCCNCCCOCCCNCCCCCCOCCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s17s25;d26;s20;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N3O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.4437
Area:662.214
Solvation:-6.11162
Coulombic:-74.875
Bond Count [?]
All:32
Single:25
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:417.456
H-Bond Donors:0
H-Bond Acceptors:9
XLogP:0.49
LogP (Chemaxon):-0.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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