Chemical ID: 7085140

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3
Chemical ID:
7085140
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3
InChi [?]:
InChI=1/C25H31N3O5/c1-5-6-15-33-19-8-7-18(16-20(19)32-4)22-21(23(29)17-9-11-26-12-10-17)24(30)25(31)28(22)14-13-27(2)3/h7-12,16,22,30H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,24,13,2,3,8,7,29,33,30,32,21,20,4,10,28,9,6,11,15,14,26,16,17,31,22,19,27,25,18,12,5/E:(2,3)(9,10)(11,12)/rA:33cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H31N3O5
All Atoms:64
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:9.58035
Area:719.235
Solvation:-8.40051
Coulombic:-65.1777
Bond Count [?]
All:35
Single:26
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:453.531
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.71
LogP (Chemaxon):-0.95

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Experimental Annotations

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Descriptor Annotations

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