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Chemical ID: 4126408

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCCN4CCOCC4)O

Chemical ID:

4126408

Name [?]:

3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-morpholinopropyl)-5-(3-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCCN4CCOCC4)O

InChi [?]:

InChI=1/C28H35N3O5/c1-19(2)18-36-23-8-7-21(16-20(23)3)26(32)24-25(22-6-4-9-29-17-22)31(28(34)27(24)33)11-5-10-30-12-14-35-15-13-30/h4,6-9,16-17,19,25,33H,5,10-15,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:11,12,1,23,28,22,5,6,24,29,27,31,35,32,34,3,26,9,10,2,4,21,7,15,20,13,16,17,25,30,19,14,36,18,33,8/E:(1,2)(12,13)(14,15)/rA:36cCCCCCCCOCCCCCOCCCONCCCCCNCCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s19;s27;s28;s29;s30;s31;s32;s33;s30s34;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6802
Area:	770.983
Solvation:	-7.59433
Coulombic:	-66.9565

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.595
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.98
LogP (Chemaxon):	0.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value