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Chemical ID: 5930312
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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