Chemical ID: 5974720

CCC(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cc(cc(c3)OC)OC
Chemical ID:
5974720
Name [?]:
2-allyl-5-(3,5-dimethoxyphenyl)-8-sec-butyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CCC(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C21H27N3O4/c1-6-8-23-17-12-24(13(3)7-2)20(25)18(17)19(22-21(23)26)14-9-15(27-4)11-16(10-14)28-5/h6,9-11,13,19H,1,7-8,12H2,2-5H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:18,1,4,26,28,17,2,16,24,20,22,6,3,19,23,21,7,8,11,9,13,12,15,5,10,14,25,27/E:(4,5)(9,10)(15,16)(27,28)/rA:28cCCCCNCCCCOCNCONCCCCCCCCCOCOC/rB:s1;s2;s3;s3;s5;s6;d7;s5s8;d9;s8;s11;s12;d13;s7s13;s15;s16;d17;s11;s19;d20;s21;d22;d19s23;s23;s25;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N3O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:9.53299
Area:593.054
Solvation:-5.29335
Coulombic:-62.1455
Bond Count [?]
All:30
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:385.457
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.81
LogP (Chemaxon):1.0

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Descriptor Annotations

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