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Chemical ID: 6045087

Cc1cc2c(o1)cc(n2CC(=C)C)C(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

Chemical ID:

6045087

Name [?]:

[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-[7-methyl-2-(2-methylprop-2-enyl)-6-oxa-2-azabicyclo[3.3.0]octa-3,7,9-trien-3-yl]-methanone

SMILES [?]:

Cc1cc2c(o1)cc(n2CC(=C)C)C(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C24H27N3O4/c1-16(2)13-27-19-10-17(3)31-22(19)12-20(27)24(28)26-8-6-25(7-9-26)14-18-4-5-21-23(11-18)30-15-29-21/h4-5,10-12H,1,6-9,13-15H2,2-3H3

InChi Info:

AuxInfo=1/0/N:12,13,1,24,25,18,20,17,21,3,28,7,10,22,30,11,2,23,4,8,26,5,27,14,19,16,9,15,31,29,6/E:(6,7)(8,9)/rA:31nCCCCCOCCNCCCCCONCCNCCCCCCCCCOCO/rB:s1;d2;s3;d4;s2s5;s5;d7;s4s8;s9;s10;d11;s11;s8;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9564
Area:	634.868
Solvation:	-4.91528
Coulombic:	-53.2202

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	421.489
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.88
LogP (Chemaxon):	3.35

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