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Chemical ID: 6042044

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

Chemical ID:

6042044

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C23H25N3O5/c1-16-2-4-19-18(10-16)26(23(28)14-29-19)13-22(27)25-8-6-24(7-9-25)12-17-3-5-20-21(11-17)31-15-30-20/h2-5,10-11H,6-9,12-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,24,4,25,18,20,17,21,7,28,22,13,11,30,2,23,6,5,26,27,14,9,19,16,8,15,10,12,31,29/E:(6,7)(8,9)/rA:31nCCCCCCCNCOCOCCONCCNCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.21023
Area:	634.181
Solvation:	-6.64429
Coulombic:	-61.1827

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	1.66
LogP (Chemaxon):	1.5

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