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Chemical ID: 4576410

CC(=O)N1CCc2cc(c(cc2C1c3c([nH]c(=O)n(c3=O)Cc4ccccc4)O)OC)OC

Chemical ID:

4576410

Name [?]:

5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-3-benzyl-6-hydroxy-1H-pyrimidine-2,4-dione

SMILES [?]:

CC(=O)N1CCc2cc(c(cc2C1c3c([nH]c(=O)n(c3=O)Cc4ccccc4)O)OC)OC

InChi [?]:

InChI=1/C24H25N3O6/c1-14(28)26-10-9-16-11-18(32-2)19(33-3)12-17(16)21(26)20-22(29)25-24(31)27(23(20)30)13-15-7-5-4-6-8-15/h4-8,11-12,21,29H,9-10,13H2,1-3H3,(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,33,31,26,25,27,24,28,6,5,8,11,22,2,23,7,12,9,10,14,13,15,20,17,16,4,19,3,29,21,18,32,30/E:(5,6)(7,8)/rA:33cCCONCCCCCCCCCCCNCONCOCCCCCCCOOCOC/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;d14;s15;s16;d17;s17;s14s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s15;s10;s30;s9;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.54023
Area:	601.944
Solvation:	-7.50837
Coulombic:	-84.6391

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.472
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.5
LogP (Chemaxon):	1.94

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