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Chemical ID: 5889008
Chemical ID:
5889008
Name [?]:
5-cyclopropylcarbonylamino-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide
SMILES [?]:
CC(C)NC(=O)c1cc(ccc1N2CCc3ccccc3C2)NC(=O)C4CC4
InChi [?]:
InChI=1/C23H27N3O2/c1-15(2)24-23(28)20-13-19(25-22(27)17-7-8-17)9-10-21(20)26-12-11-16-5-3-4-6-18(16)14-26/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,17,20,27,28,10,11,15,14,8,22,2,16,26,21,9,7,12,24,5,4,23,13,25,6/E:(1,2)(7,8)/rA:28cCCCNCOCCCCCCNCCCCCCCCCNCOCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;s9;s23;d24;s24;s26;s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1955 |
Area: | 611.411 |
Solvation: | -4.08979 |
Coulombic: | -47.7492 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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