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Chemical ID: 7397522

CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCc4ccc(cc4)OC)c5cc(cc(c5O)C)C

Chemical ID:

7397522

Name [?]:

8-(4-ethoxyphenyl)-2-(2-hydroxy-3,5-dimethyl-phenyl)-7-[2-(4-methoxyphenyl)ethyl]-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCc4ccc(cc4)OC)c5cc(cc(c5O)C)C

InChi [?]:

InChI=1/C30H31N3O4/c1-5-37-23-12-8-21(9-13-23)28-25-26(24-17-18(2)16-19(3)29(24)34)31-32-27(25)30(35)33(28)15-14-20-6-10-22(36-4)11-7-20/h6-13,16-17,28,34H,5,14-15H2,1-4H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,37,36,28,2,22,26,6,8,23,25,5,9,20,19,32,30,31,33,21,7,24,4,29,11,12,15,10,34,16,13,14,18,35,17,27,3/E:(6,7)(8,9)(10,11)(12,13)/rA:37cCCOCCCCCCCCCNNCCONCCCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d11s14;s15;d16;s10s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s12;s29;d30;s31;d32;d29s33;s34;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₃O₄
All Atoms:	68
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6971
Area:	736.48
Solvation:	-6.71492
Coulombic:	-59.3938

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.585
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.77
LogP (Chemaxon):	5.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value