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Chemical ID: 6041996

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4OC

Chemical ID:

6041996

Name [?]:

8-(1,1-dimethylpropyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4OC

InChi [?]:

InChI=1/C28H37N3O4/c1-5-28(2,3)21-12-13-25-23(19-21)31(27(33)20-35-25)14-8-11-26(32)30-17-15-29(16-18-30)22-9-6-7-10-24(22)34-4/h6-7,9-10,12-13,19H,5,8,11,14-18,20H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,4,5,35,2,30,31,18,29,32,19,7,8,17,24,26,23,27,11,15,6,28,10,33,9,20,13,3,25,22,12,21,14,34,16/E:(2,3)(15,16)(17,18)/rA:35nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₃O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9373
Area:	743.721
Solvation:	-6.6557
Coulombic:	-54.7109

Bond Count [?]

All:	38
Single:	30
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.611
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.74
LogP (Chemaxon):	3.93

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