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Chemical ID: 6044833

COc1cccc(c1)C2C3=C(CN(C3=O)CCCN4CCOCC4)N(C(=O)N2)CC=C

Chemical ID:

6044833

Name [?]:

5-allyl-2-(3-methoxyphenyl)-8-(3-morpholinopropyl)-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione

SMILES [?]:

COc1cccc(c1)C2C3=C(CN(C3=O)CCCN4CCOCC4)N(C(=O)N2)CC=C

InChi [?]:

InChI=1/C23H30N4O4/c1-3-8-27-19-16-26(10-5-9-25-11-13-31-14-12-25)22(28)20(19)21(24-23(27)29)17-6-4-7-18(15-17)30-2/h3-4,6-7,15,21H,1,5,8-14,16H2,2H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:31,1,30,5,17,6,4,29,18,16,20,24,21,23,8,12,7,3,11,10,9,14,26,28,19,13,25,15,27,2,22/E:(11,12)(13,14)/rA:31cCOCCCCCCCCCCNCOCCCNCCOCCNCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;s10s13;d14;s13;s16;s17;s18;s19;s20;s21;s22;s19s23;s11;s25;d26;s9s26;s25;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4
Area:	659.588
Solvation:	-6.0897
Coulombic:	-68.1056

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.509
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	0.47
LogP (Chemaxon):	-0.28

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