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Chemical ID: 5973557

Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccccc5C

Chemical ID:

5973557

Name [?]:

8-methyl-2-[[5-[4-(o-tolyl)piperazin-1-yl]carbonyl-2-furyl]methyl]-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one

SMILES [?]:

Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccccc5C

InChi [?]:

InChI=1/C26H27N3O4/c1-18-7-9-22-24(15-18)32-17-25(30)29(22)16-20-8-10-23(33-20)26(31)28-13-11-27(12-14-28)21-6-4-3-5-19(21)2/h3-10,15H,11-14,16-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,30,29,31,28,3,15,4,16,23,25,22,26,7,13,9,2,32,14,27,5,17,6,10,19,24,21,12,11,20,8,18/E:(11,12)(13,14)/rA:33nCCCCCCCOCCONCCCCCOCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s5s10;s12;s13;d14;s15;d16;s14s17;s17;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6079
Area:	652.933
Solvation:	-4.71545
Coulombic:	-57.9747

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	445.51
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.24
LogP (Chemaxon):	3.12

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