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Chemical ID: 5902276
Chemical ID:
5902276
Name [?]:
N-[4-[4-(2-naphthylcarbonyl)piperazin-1-yl]phenyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1ccc2cc(ccc2c1)C(=O)N3CCN(CC3)c4ccc(cc4)NC(=O)c5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C29H25N3O4/c33-28(22-7-12-26-27(18-22)36-19-35-26)30-24-8-10-25(11-9-24)31-13-15-32(16-14-31)29(34)23-6-5-20-3-1-2-4-21(20)17-23/h1-12,17-18H,13-16,19H2,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,2,10,3,8,7,29,21,23,20,24,30,15,17,14,18,5,33,35,9,4,28,6,22,19,31,32,26,11,25,16,13,27,12,36,34/E:(8,9)(10,11)(13,14)(15,16)/rA:36nCCCCCCCCCCCONCCNCCCCCCCCNCOCCCCCCOCO/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3403 |
Area: | 712.669 |
Solvation: | -5.4764 |
Coulombic: | -62.3846 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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