Chemical ID: 5930312

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)C4CC4
Chemical ID:
5930312
Name [?]:
[2-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] cyclopropanecarboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)C4CC4
InChi [?]:
InChI=1/C25H31N3O2/c1-24(2,3)16-25(4,5)27-22-21(26-20-12-8-9-15-28(20)22)18-10-6-7-11-19(18)30-23(29)17-13-14-17/h6-12,15,17,27H,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,22,17,16,20,23,18,29,30,15,5,28,19,24,13,11,10,26,2,6,12,9,14,27,25/E:(1,2,3)(4,5)(13,14)/rA:30nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H31N3O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.3577
Area:587.639
Solvation:-2.33323
Coulombic:-44.2824
Bond Count [?]
All:33
Single:25
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:405.533
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.41
LogP (Chemaxon):5.59

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Descriptor Annotations

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