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Chemical ID: 5929699

Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4ccccc4OC(=O)CCC5CCCC5

Chemical ID:

5929699

Name [?]:

[2-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-cyclopentylpropanoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4ccccc4OC(=O)CCC5CCCC5

InChi [?]:

InChI=1/C29H31N3O2/c1-21-17-18-32-26(19-21)31-28(29(32)30-20-23-11-3-2-4-12-23)24-13-7-8-14-25(24)34-27(33)16-15-22-9-5-6-10-22/h2-4,7-8,11-14,17-19,22,30H,5-6,9-10,15-16,20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,32,33,21,22,31,34,14,18,20,23,29,28,3,4,7,12,2,30,13,19,24,6,26,9,10,11,8,5,27,25/E:(3,4)(5,6)(9,10)(11,12)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.9077
Area:	715.146
Solvation:	-2.97094
Coulombic:	-45.2249

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.575
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.63
LogP (Chemaxon):	6.72

Name Annotations

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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