Chemical ID: 5927981

CC(C)(C)Nc1c(nc2n1cccc2OCc3ccccc3)C=Cc4ccccc4
Chemical ID:
5927981
Name [?]:
2-benzyloxy-8-styryl-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cccc2OCc3ccccc3)C=Cc4ccccc4
InChi [?]:
InChI=1/C26H27N3O/c1-26(2,3)28-24-22(17-16-20-11-6-4-7-12-20)27-25-23(15-10-18-29(24)25)30-19-21-13-8-5-9-14-21/h4-18,28H,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,20,27,29,19,21,12,26,30,18,22,13,24,23,11,16,25,17,7,14,6,9,2,8,5,10,15/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/rA:30nCCCCNCCNCNCCCCOCCCCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s7;w23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27N3O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.7774
Area:587.964
Solvation:-3.9217
Coulombic:-35.2861
Bond Count [?]
All:33
Single:22
Double:11
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:397.512
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.6
LogP (Chemaxon):5.71

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Descriptor Annotations

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