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Chemical ID: 7030210

CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5

Chemical ID:

7030210

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C27H24N2O6/c1-2-33-20-6-3-18(4-7-20)24-23(25(30)19-5-8-21-22(15-19)35-14-13-34-21)26(31)27(32)29(24)16-17-9-11-28-12-10-17/h3-12,15,24,31H,2,13-14,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,6,8,27,5,9,28,18,22,19,21,34,33,31,16,17,7,26,4,29,30,11,10,24,12,13,20,15,25,23,14,3,35,32/E:(3,4)(6,7)(9,10)(11,12)/rA:35cCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₆
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.75705
Area:	699.937
Solvation:	-7.74137
Coulombic:	-70.0901

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	472.489
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.61
LogP (Chemaxon):	1.46

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