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Chemical ID: 5875578
Chemical ID:
5875578
Name [?]:
ethyl 4-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl-isopentyl-amino]-4-oxo-butanoate
SMILES [?]:
CCOC(=O)CCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C29H37N3O4/c1-7-36-27(34)15-14-26(33)31(17-16-19(2)3)22(6)28-30-25-11-9-8-10-24(25)29(35)32(28)23-13-12-20(4)21(5)18-23/h8-13,18-19,22H,7,14-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,14,15,36,35,17,2,23,22,24,21,31,30,7,6,12,11,34,13,32,33,16,29,25,20,8,4,18,26,19,10,28,9,5,27,3/E:(2,3)/rA:36cCCOCOCCCONCCCCCCCCNCCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s13;s10;s16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;d26;s18s26;s28;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9202 |
Area: | 748.788 |
Solvation: | -3.79951 |
Coulombic: | -58.0415 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 491.622 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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