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Chemical ID: 5875244

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)C)N(CCc4ccccc4)C(=O)C=Cc5ccccc5

Chemical ID:

5875244

Name [?]:

N-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]propyl]-N-phenethyl-3-phenyl-prop-2-enamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)C)N(CCc4ccccc4)C(=O)C=Cc5ccccc5

InChi [?]:

InChI=1/C35H33N3O2/c1-3-32(34-36-31-20-11-10-19-30(31)35(40)38(34)29-18-12-13-26(2)25-29)37(24-23-28-16-8-5-9-17-28)33(39)22-21-27-14-6-4-7-15-27/h4-22,25,32H,3,23-24H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,38,28,37,39,27,29,9,8,17,18,36,40,26,30,16,10,7,34,33,24,23,20,19,35,25,15,11,6,3,31,4,12,5,22,14,32,13/E:(6,7)(8,9)(14,15)(16,17)/rA:40cCCCCNCCCCCCCONCCCCCCCNCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s3;s22;s23;s24;s25;d26;s27;d28;d25s29;s22;d31;s31;w33;s34;s35;d36;s37;d38;d35s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₅H₃₃N₃O₂
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1007
Area:	699.403
Solvation:	-3.38435
Coulombic:	-44.7511

Bond Count [?]

All:	44
Single:	28
Double:	16
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	527.656
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.13
LogP (Chemaxon):	7.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value