Chemical ID: 5524929

CC(C)Cn1c(=O)c2ccccc2c(n1)C(=O)NC(C)C34CC5CC(C3)CC(C5)C4
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

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Descriptor Annotations

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