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Chemical ID: 7386202

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)(C)C)CCCO)O

Chemical ID:

7386202

Name [?]:

8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-tert-butylphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)(C)C)CCCO)O

InChi [?]:

InChI=1/C25H28ClN3O3/c1-14-12-19(31)17(13-18(14)26)21-20-22(28-27-21)24(32)29(10-5-11-30)23(20)15-6-8-16(9-7-15)25(2,3)4/h6-9,12-13,23,30-31H,5,10-11H2,1-4H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,25,26,27,29,19,23,20,22,28,30,3,6,2,18,21,5,7,4,10,9,11,17,14,24,8,13,12,16,31,32,15/E:(2,3,4)(6,7)(8,9)/rA:32cCCCCCCCClCCCNNCONCCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;s16;s28;s29;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈ClN₃O₃
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.516
Area:	657.738
Solvation:	-4.92743
Coulombic:	-61.7848

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.961
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.3
LogP (Chemaxon):	4.88

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