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Chemical ID: 4126298

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)Cc4cccnc4)O

Chemical ID:

4126298

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)Cc4cccnc4)O

InChi [?]:

InChI=1/C27H27N3O4/c1-17(2)16-34-22-9-8-20(12-18(22)3)25(31)23-24(21-7-5-11-29-14-21)30(27(33)26(23)32)15-19-6-4-10-28-13-19/h4-14,17,24,32H,15-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:11,12,1,30,23,29,22,5,6,31,24,3,33,26,27,9,10,2,28,4,21,7,15,20,13,16,17,32,25,19,14,34,18,8/E:(1,2)/rA:34cCCCCCCCOCCCCCOCCCONCCCCCNCCCCCCNCO/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;d29;s30;d31;d28s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2531
Area:	704.048
Solvation:	-6.34815
Coulombic:	-59.1265

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.521
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.62
LogP (Chemaxon):	2.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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