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Chemical ID: 6042082

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

Chemical ID:

6042082

Name [?]:

5-[3-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]carbonylpropyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H29N3O5/c1-18-4-6-21-20(13-18)28(25(30)16-31-21)8-2-3-24(29)27-11-9-26(10-12-27)15-19-5-7-22-23(14-19)33-17-32-22/h4-7,13-14H,2-3,8-12,15-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,3,26,4,27,13,20,22,19,23,7,30,24,11,32,2,25,6,5,28,29,16,9,21,18,8,17,10,12,33,31/E:(9,10)(11,12)/rA:33nCCCCCCCNCOCOCCCCONCCNCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.911
Area:	693.03
Solvation:	-6.41471
Coulombic:	-60.9479

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	451.515
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.17
LogP (Chemaxon):	1.93

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