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Chemical ID: 3930808

Chemical ID:

3930808

Name [?]:

2-(1,4-diazabicyclo[4.3.0]non-4-yl)-6-methoxy-quinoline-3-carbonitrile

SMILES [?]:

COc1ccc2c(c1)cc(c(n2)N3CCN4CCCC4C3)C#N

InChi [?]:

InChI=1/C18H20N4O/c1-23-16-4-5-17-13(10-16)9-14(11-19)18(20-17)22-8-7-21-6-2-3-15(21)12-22/h4-5,9-10,15H,2-3,6-8,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,4,5,17,15,14,9,8,22,21,7,10,20,3,6,11,23,12,16,13,2/rA:23cCOCCCCCCCCCNNCCNCCCCCCN/rB:s1;s2;s3;d4;s5;s6;d3s7;d7;s9;d10;d6s11;s11;s13;s14;s15;s16;s17;s18;s16s19;s13s20;s10;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₄O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	3

ZAP Information [?]

Total:	8.78679
Area:	497.779
Solvation:	-3.6577
Coulombic:	-27.4266

Bond Count [?]

All:	26
Single:	20
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	308.378
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.89
LogP (Chemaxon):	2.86

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