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Chemical ID: 7392750

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)OCc5ccccc5)CCCO)O)C

Chemical ID:

7392750

Name [?]:

2-(4-benzyloxy-3-methoxy-phenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one

SMILES [?]:

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)OCc5ccccc5)CCCO)O)C

InChi [?]:

InChI=1/C30H31N3O5/c1-18-14-19(2)29(35)22(15-18)26-25-27(32-31-26)30(36)33(12-7-13-34)28(25)21-10-11-23(24(16-21)37-3)38-17-20-8-5-4-6-9-20/h4-6,8-11,14-16,28,34-35H,7,12-13,17H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,38,24,30,29,31,34,28,32,18,19,33,35,3,7,22,26,2,4,27,17,6,20,21,9,8,10,16,5,13,12,11,15,36,37,14,23,25/E:(5,6)(8,9)/rA:38cCCCCCCCCCCNNCONCCCCCCCOCOCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s27;d28;s29;d30;d27s31;s15;s33;s34;s35;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₃O₅
All Atoms:	69
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	9.92185
Area:	757.148
Solvation:	-9.00685
Coulombic:	-75.298

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.584
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.57
LogP (Chemaxon):	4.47

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