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Chemical ID: 5990095
Chemical ID:
5990095
Name [?]:
ethyl 1-[[3-(cyclopropylcarbamoyl)phenyl]methyl]-2-methyl-6-oxo-4-phenyl-4,5-dihydropyridine-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=O)CC1c2ccccc2)Cc3cccc(c3)C(=O)NC4CC4)C
InChi [?]:
InChI=1/C26H28N2O4/c1-3-32-26(31)24-17(2)28(23(29)15-22(24)19-9-5-4-6-10-19)16-18-8-7-11-20(14-18)25(30)27-21-12-13-21/h4-11,14,21-22H,3,12-13,15-16H2,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,32,2,16,15,17,22,21,14,18,23,30,31,25,11,19,7,20,13,24,29,12,9,6,26,4,28,8,10,27,5,3/E:(5,6)(9,10)(12,13)/rA:32cCCOCOCCNCOCCCCCCCCCCCCCCCCONCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s8;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s28;s29;s29s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5697 |
Area: | 666.176 |
Solvation: | -4.08474 |
Coulombic: | -57.8383 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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