Chemical ID: 5875578

CCOC(=O)CCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C
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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