ChemDB: Chemical Search
Download
Chemical ID: 5930595
Chemical ID:
5930595
Name [?]:
[3-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-methylpropanoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)C(C)C
InChi [?]:
InChI=1/C26H35N3O2/c1-17(2)24(30)31-20-11-9-10-19(15-20)22-23(28-26(7,8)16-25(4,5)6)29-13-12-18(3)14-21(29)27-22/h9-15,17,28H,16H2,1-8H3
InChi Info:
AuxInfo=1/0/N:30,31,1,17,18,19,13,14,22,21,23,3,4,7,25,15,29,2,20,24,6,9,10,27,16,12,8,11,5,28,26/E:(1,2)(4,5,6)(7,8)/rA:31nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H35N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3776 |
Area: | 632.051 |
Solvation: | -2.42369 |
Coulombic: | -44.2534 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.11 |
LogP (Chemaxon): | 6.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|