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Chemical ID: 4875598

COc1ccccc1C2C=C(Nc3n2nc(n3)N4C(=O)CCC4=O)c5ccc(cc5)Cl

Chemical ID:

4875598

Name [?]:

1-[3-(4-chlorophenyl)-5-(2-methoxyphenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-3,7,9-trien-8-yl]pyrrolidine-2,5-dione

SMILES [?]:

COc1ccccc1C2C=C(Nc3n2nc(n3)N4C(=O)CCC4=O)c5ccc(cc5)Cl

InChi [?]:

InChI=1/C22H18ClN5O3/c1-31-18-5-3-2-4-15(18)17-12-16(13-6-8-14(23)9-7-13)24-21-25-22(26-28(17)21)27-19(29)10-11-20(27)30/h2-9,12,17H,10-11H2,1H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,26,30,27,29,21,22,10,25,28,8,11,9,3,19,23,13,16,31,12,17,15,18,14,20,24,2/E:(6,7)(8,9)(10,11)(19,20)(29,30)/rA:31cCOCCCCCCCCCNCNNCNNCOCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;s9s13;s14;d15;d13s16;s16;s18;d19;s19;s21;s18s22;d23;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈ClN₅O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2237
Area:	638.252
Solvation:	-5.73256
Coulombic:	-55.9814

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	435.863
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.75
LogP (Chemaxon):	2.8

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value