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Chemical ID: 4104567
Chemical ID:
4104567
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCN(C)C)O
InChi [?]:
InChI=1/C22H25N3O3/c1-15-5-7-17(8-6-15)20(26)18-19(16-9-11-23-12-10-16)25(22(28)21(18)27)14-4-13-24(2)3/h5-12,19,27H,4,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,23,3,7,4,6,17,21,18,20,24,22,2,16,5,10,15,8,11,12,19,25,14,9,28,13/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:28cCCCCCCCCOCCCONCCCCNCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;s25;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7475 |
Area: | 621.357 |
Solvation: | -4.78645 |
Coulombic: | -52.148 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.59 |
LogP (Chemaxon): | -1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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