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Chemical ID: 5930329

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)C4CCCC4

Chemical ID:

5930329

Name [?]:

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

SMILES [?]:

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)C4CCCC4

InChi [?]:

InChI=1/C27H35N3O2/c1-26(2,3)18-27(4,5)29-24-23(28-22-16-10-11-17-30(22)24)20-14-8-9-15-21(20)32-25(31)19-12-6-7-13-19/h8-11,14-17,19,29H,6-7,12-13,18H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,3,4,7,8,30,31,21,22,17,16,29,32,20,23,18,15,5,28,19,24,13,11,10,26,2,6,12,9,14,27,25/E:(1,2,3)(4,5)(6,7)(12,13)/rA:32nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2161
Area:	619.08
Solvation:	-2.26087
Coulombic:	-45.0106

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	433.586
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.55
LogP (Chemaxon):	6.38

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

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

Chemical Mix	Source	External ID	Descriptor	Value