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Chemical ID: 5878013
Chemical ID:
5878013
Name [?]:
3-(4-isopropylphenyl)-1-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbonylmethyl]-1-pentyl-urea
SMILES [?]:
CCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C27H37N3O2/c1-5-6-9-17-29(27(32)28-24-14-12-22(13-15-24)20(2)3)19-26(31)30-18-16-23-10-7-8-11-25(23)21(30)4/h7-8,10-15,20-21H,5-6,9,16-19H2,1-4H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,31,32,20,2,3,15,16,4,14,17,26,28,25,29,12,5,11,7,30,19,27,13,24,18,8,21,23,6,10,9,22/E:(2,3)(12,13)(14,15)/rA:32cCCCCCNCCONCCCCCCCCCCCONCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s19;s6;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3243 |
Area: | 710.932 |
Solvation: | -3.44897 |
Coulombic: | -49.437 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 435.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.73 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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