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Chemical ID: 6779392

c1ccc2c(c1)CC[NH+](C2)CCNC(=O)CCN3c4ccccc4OCC3=O

Chemical ID:

6779392

Name [?]:

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-propanamide

SMILES [?]:

c1ccc2c(c1)CC[NH+](C2)CCNC(=O)CCN3c4ccccc4OCC3=O

InChi [?]:

InChI=1/C22H25N3O3/c26-21(10-13-25-19-7-3-4-8-20(19)28-16-22(25)27)23-11-14-24-12-9-17-5-1-2-6-18(17)15-24/h1-8H,9-16H2,(H,23,26)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,21,22,6,3,20,23,7,16,12,8,17,11,10,26,5,4,19,24,14,27,13,9,18,15,28,25/rA:28cCCCCCCCCN+CCCNCOCCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₃O₃₊
All Atoms:	54
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.5731
Area:	613.154
Solvation:	-33.9019
Coulombic:	-15.2671

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	380.46
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.53
LogP (Chemaxon):	1.44

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