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Chemical ID: 5973239

c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)CN4c5ccccc5OCC4=O

Chemical ID:

5973239

Name [?]:

10-[[4-(4-benzylpiperazin-1-yl)carbonylphenyl]methyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)CN4c5ccccc5OCC4=O

InChi [?]:

InChI=1/C27H27N3O3/c31-26-20-33-25-9-5-4-8-24(25)30(26)19-22-10-12-23(13-11-22)27(32)29-16-14-28(15-17-29)18-21-6-2-1-3-7-21/h1-13H,14-20H2

InChi Info:

AuxInfo=1/0/N:1,2,6,26,27,3,5,25,28,18,20,17,21,9,13,10,12,7,22,31,4,19,16,24,29,32,14,8,11,23,33,15,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:33nCCCCCCCNCCNCCCOCCCCCCCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s29;s30;s23s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0443
Area:	666.149
Solvation:	-4.60938
Coulombic:	-49.7396

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	441.522
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.4
LogP (Chemaxon):	3.1

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