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Chemical ID: 6041882

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccccc4

Chemical ID:

6041882

Name [?]:

5-[3-(4-benzylpiperazin-1-yl)carbonylpropyl]-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccccc4

InChi [?]:

InChI=1/C27H35N3O3/c1-27(2,3)22-11-12-24-23(18-22)30(26(32)20-33-24)13-7-10-25(31)29-16-14-28(15-17-29)19-21-8-5-4-6-9-21/h4-6,8-9,11-12,18H,7,10,13-17,19-20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,31,30,32,17,29,33,18,6,7,16,23,25,22,26,10,27,14,28,5,9,8,19,12,2,24,21,11,20,13,15/E:(1,2,3)(5,6)(8,9)(14,15)(16,17)/rA:33nCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9913
Area:	712.639
Solvation:	-4.82473
Coulombic:	-46.9423

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.585
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.8
LogP (Chemaxon):	3.41

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