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Chemical ID: 6782738

c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)CN3c4ccccc4OCC3=O

Chemical ID:

6782738

Name [?]:

N-[2-(4-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)ethyl]-2-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-acetamide

SMILES [?]:

c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)CN3c4ccccc4OCC3=O

InChi [?]:

InChI=1/C24H29N3O3/c28-23(17-27-21-8-4-5-9-22(21)30-18-24(27)29)25-12-15-26-13-10-20(11-14-26)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,25,28)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,9,13,15,10,12,14,7,19,28,4,8,21,26,17,29,16,11,20,18,30,27/E:(2,3)(6,7)(10,11)(13,14)/rA:30nCCCCCCCCCCN+CCCCNCOCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₃O₃₊
All Atoms:	60
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.0095
Area:	650.873
Solvation:	-34.2813
Coulombic:	-17.1937

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	408.513
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.64
LogP (Chemaxon):	2.17

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

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Chemical Mix	Source	External ID	Descriptor	Value