Chemical ID: 6889755

CCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)OC(C)C
Chemical ID:
6889755
Name [?]:
isopropyl 5-(4-butoxy-3-methoxy-phenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)OC(C)C
InChi [?]:
InChI=1/C20H27N5O4/c1-6-7-10-28-15-9-8-14(11-16(15)27-5)18-17(19(26)29-12(2)3)13(4)21-20-22-23-24-25(18)20/h8-9,11-12,18H,6-7,10H2,1-5H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,28,29,23,13,2,3,8,7,4,10,27,16,9,6,11,15,14,24,18,17,22,21,20,19,25,12,5,26/E:(2,3)/rA:29cCCCCOCCCCCCOCCCCNCNNNNCCOOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;s17;s14s18;s19;d20;d18s21;s16;s15;d24;s24;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H27N5O4
All Atoms:56
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.0618
Area:613.7
Solvation:-5.2807
Coulombic:-51.99
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:401.46
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.89
LogP (Chemaxon):2.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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