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Chemical ID: 5524929
Chemical ID:
5524929
Name [?]:
N-[1-(1-adamantyl)ethyl]-3-isobutyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CC(C)Cn1c(=O)c2ccccc2c(n1)C(=O)NC(C)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C25H33N3O2/c1-15(2)14-28-24(30)21-7-5-4-6-20(21)22(27-28)23(29)26-16(3)25-11-17-8-18(12-25)10-19(9-17)13-25/h4-7,15-19H,8-14H2,1-3H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,3,20,11,10,12,9,24,27,29,26,22,30,4,2,19,25,23,28,13,8,14,16,6,21,18,15,5,17,7/E:(1,2)(8,9,10)(11,12,13)(17,18,19)/rA:30cCCCCNCOCCCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;s19;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5291 |
Area: | 606.199 |
Solvation: | -1.62583 |
Coulombic: | -42.39 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.41 |
LogP (Chemaxon): | 4.12 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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