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Chemical ID: 7462193

COc1ccc(cc1C(=O)Nc2cc(ccc2N3CCCCC3)c4c5ccccc5c(nn4)OC)N(=O)=O

Chemical ID:

7462193

Name [?]:

2-methoxy-N-[5-(4-methoxyphthalazin-1-yl)-2-(1-piperidyl)phenyl]-5-nitro-benzamide

SMILES [?]:

COc1ccc(cc1C(=O)Nc2cc(ccc2N3CCCCC3)c4c5ccccc5c(nn4)OC)N(=O)=O

InChi [?]:

InChI=1/C28H27N5O5/c1-37-25-13-11-19(33(35)36)17-22(25)27(34)29-23-16-18(10-12-24(23)32-14-6-3-7-15-32)26-20-8-4-5-9-21(20)28(38-2)31-30-26/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,35,21,27,28,20,22,26,29,15,5,16,4,19,23,13,7,14,6,25,30,8,12,17,3,24,9,31,11,33,32,18,36,10,37,38,2,34/E:(6,7)(14,15)(35,36)/CRV:33.5/rA:38nCOCCCCCCCONCCCCCCNCCCCCCCCCCCCCNNOCNOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s21;s18s22;s14;s24;s25;d26;s27;d28;d25s29;s30;d31;d24s32;s31;s34;s6;d36;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₅O₅
All Atoms:	65
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	7.39994
Area:	745.949
Solvation:	-11.2488
Coulombic:	-57.9684

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.545
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.73
LogP (Chemaxon):	4.68

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