ChemDB: Chemical Search
Download
Chemical ID: 5877430
Chemical ID:
5877430
Name [?]:
3-(2,6-diisopropylphenyl)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonylmethyl]-1-propyl-urea
SMILES [?]:
CCCN(CC(=O)N1CCc2cc(c(cc2C1)OC)OC)C(=O)Nc3c(cccc3C(C)C)C(C)C
InChi [?]:
InChI=1/C29H41N3O4/c1-8-13-32(29(34)30-28-23(19(2)3)10-9-11-24(28)20(4)5)18-27(33)31-14-12-21-15-25(35-6)26(36-7)16-22(21)17-31/h9-11,15-16,19-20H,8,12-14,17-18H2,1-7H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,32,33,35,36,21,19,2,28,29,27,10,3,9,12,15,17,5,31,34,11,16,30,26,13,14,6,25,22,24,8,4,7,23,20,18/E:(2,3,4,5)(10,11)(19,20)(23,24)/rA:36nCCCNCCONCCCCCCCCCOCOCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s13;s20;s4;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s31;s31;s26;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H41N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6782 |
Area: | 752.498 |
Solvation: | -7.13423 |
Coulombic: | -61.4246 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 495.654 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.92 |
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 |
---|