Chemical ID: 5875573

Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CCC(C)C)C(=O)c4ccccc4Cl
Chemical ID:
5875573
Name [?]:
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-isopentyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CCC(C)C)C(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C30H32ClN3O2/c1-19(2)16-17-33(29(35)24-10-6-8-12-26(24)31)22(5)28-32-27-13-9-7-11-25(27)30(36)34(28)23-15-14-20(3)21(4)18-23/h6-15,18-19,22H,16-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:26,27,1,8,21,32,14,33,15,31,13,34,16,3,4,24,23,6,25,2,7,20,5,30,12,35,17,19,28,10,36,18,22,9,29,11/E:(1,2)/rA:36cCCCCCCCCNCOCCCCCCNCCCNCCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s25;s25;s22;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32ClN3O2
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.8539
Area:672.773
Solvation:-2.96547
Coulombic:-43.832
Bond Count [?]
All:39
Single:27
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:502.047
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.55
LogP (Chemaxon):7.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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