Chemical ID: 5974706

CC(C)CCN1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)OCc4ccccc4
Chemical ID:
5974706
Name [?]:
2-allyl-5-(3-benzyloxyphenyl)-8-isopentyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)CCN1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C27H31N3O3/c1-4-14-30-23-17-29(15-13-19(2)3)26(31)24(23)25(28-27(30)32)21-11-8-12-22(16-21)33-18-20-9-6-5-7-10-20/h4-12,16,19,25H,1,13-15,17-18H2,2-3H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:19,1,3,18,31,30,32,22,29,33,21,23,4,17,5,25,7,27,2,28,20,24,8,9,12,10,14,13,6,16,11,15,26/E:(2,3)(6,7)(9,10)/rA:33cCCCCCNCCCCOCNCONCCCCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s12;s13;d14;s8s14;s16;s17;d18;s12;s20;d21;s22;d23;d20s24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31N3O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.2834
Area:707.281
Solvation:-4.39861
Coulombic:-58.7242
Bond Count [?]
All:36
Single:26
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:445.553
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.23
LogP (Chemaxon):3.35

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Descriptor Annotations

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