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Chemical ID: 7329137

Chemical ID:

7329137

Name [?]:

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide

SMILES [?]:

COc1ccccc1CNC(=O)CCN2C(=O)C3CC=CCC3C2=O

InChi [?]:

InChI=1/C19H22N2O4/c1-25-16-9-5-2-6-13(16)12-20-17(22)10-11-21-18(23)14-7-3-4-8-15(14)19(21)24/h2-6,9,14-15H,7-8,10-12H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,6,20,21,5,7,19,22,4,13,14,9,8,18,23,3,11,16,24,10,15,12,17,25,2/E:(3,4)(7,8)(14,15)(18,19)(23,24)/rA:25cCOCCCCCCCNCOCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₄
All Atoms:	47
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	8.94354
Area:	563.791
Solvation:	-5.15123
Coulombic:	-52.0824

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	342.389
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.0
LogP (Chemaxon):	0.95

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

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

Chemical Mix	Source	External ID	Descriptor	Value