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Chemical ID: 6041996
Chemical ID:
6041996
Name [?]:
8-(1,1-dimethylpropyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4OC
InChi [?]:
InChI=1/C28H37N3O4/c1-5-28(2,3)21-12-13-25-23(19-21)31(27(33)20-35-25)14-8-11-26(32)30-17-15-29(16-18-30)22-9-6-7-10-24(22)34-4/h6-7,9-10,12-13,19H,5,8,11,14-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,5,35,2,30,31,18,29,32,19,7,8,17,24,26,23,27,11,15,6,28,10,33,9,20,13,3,25,22,12,21,14,34,16/E:(2,3)(15,16)(17,18)/rA:35nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9373 |
Area: | 743.721 |
Solvation: | -6.6557 |
Coulombic: | -54.7109 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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