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Chemical ID: 7390033
Chemical ID:
7390033
Name [?]:
2-[1-[3-(3-morpholinopropyl)-4-oxo-quinazolin-2-yl]propyl]isoindoline-1,3-dione
SMILES [?]:
CCC(c1nc2ccccc2c(=O)n1CCCN3CCOCC3)N4C(=O)c5ccccc5C4=O
InChi [?]:
InChI=1/C26H28N4O4/c1-2-22(30-25(32)18-8-3-4-9-19(18)26(30)33)23-27-21-11-6-5-10-20(21)24(31)29(23)13-7-12-28-14-16-34-17-15-28/h3-6,8-11,22H,2,7,12-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,30,9,8,16,28,31,10,7,17,15,19,23,20,22,27,32,11,6,3,4,12,25,33,5,18,14,24,13,26,34,21/E:(3,4)(8,9)(14,15)(16,17)(18,19)(25,26)(32,33)/rA:34cCCCCNCCCCCCCONCCCNCCOCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s3;s24;d25;s25;s27;d28;s29;d30;d27s31;s24s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N4O4 |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7778 |
Area: | 662.105 |
Solvation: | -4.77482 |
Coulombic: | -63.477 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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