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Chemical ID: 5895696

c1ccc(cc1)CCNC(=O)c2cc(ccc2N3CCc4ccccc4C3)NC(=O)C5CCC5

Chemical ID:

5895696

Name [?]:

5-cyclobutylcarbonylamino-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-phenethyl-benzamide

SMILES [?]:

c1ccc(cc1)CCNC(=O)c2cc(ccc2N3CCc4ccccc4C3)NC(=O)C5CCC5

InChi [?]:

InChI=1/C29H31N3O2/c33-28(23-11-6-12-23)31-25-13-14-27(32-18-16-22-9-4-5-10-24(22)20-32)26(19-25)29(34)30-17-15-21-7-2-1-3-8-21/h1-5,7-10,13-14,19,23H,6,11-12,15-18,20H2,(H,30,34)(H,31,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,24,33,3,5,22,25,32,34,15,16,7,20,8,19,13,27,4,21,31,26,14,12,17,29,10,9,28,18,30,11/E:(2,3)(7,8)(11,12)/rA:34cCCCCCCCCNCOCCCCCCNCCCCCCCCCNCOCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s14;s28;d29;s29;s31;s32;s31s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5204
Area:	723.16
Solvation:	-4.55862
Coulombic:	-49.7312

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.575
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.09
LogP (Chemaxon):	5.4

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

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

Chemical Mix	Source	External ID	Descriptor	Value