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Chemical ID: 5872798

COc1cc2c(cc1OC)CN(CC2)C(=O)C(CCCCNC(=O)NC3CCCCC3)N

Chemical ID:

5872798

Name [?]:

1-[5-amino-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]pentyl]-3-cyclohexyl-urea

SMILES [?]:

COc1cc2c(cc1OC)CN(CC2)C(=O)C(CCCCNC(=O)NC3CCCCC3)N

InChi [?]:

InChI=1/C24H38N4O4/c1-31-21-14-17-11-13-28(16-18(17)15-22(21)32-2)23(29)20(25)10-6-7-12-26-24(30)27-19-8-4-3-5-9-19/h14-15,19-20H,3-13,16,25H2,1-2H3,(H2,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,10,29,28,30,19,20,27,31,18,14,21,13,4,7,11,5,6,26,17,3,8,15,23,32,22,25,12,16,24,2,9/E:(4,5)(8,9)/rA:32cCOCCCCCCOCCNCCCOCCCCCNCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;s15;s17;s18;s19;s20;s21;s22;d23;s23;s25;s26;s27;s28;s29;s26s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₈N₄O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3685
Area:	729.658
Solvation:	-6.87296
Coulombic:	-77.6845

Bond Count [?]

All:	34
Single:	29
Double:	5
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	446.583
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	2.01
LogP (Chemaxon):	1.5

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