2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile

C21H22N6O2 — CID 142423967

IUPAC2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCOC(=CN)/C=N/Cc1nc2cnc3ccc(C#N)cc3c2n1C1CCOCC1
InChIInChI=1S/C21H22N6O2/c1-28-16(10-23)11-24-13-20-26-19-12-25-18-3-2-14(9-22)8-17(18)21(19)27(20)15-4-6-29-7-5-15/h2-3,8,10-12,15H,4-7,13,23H2,1H3/b16-10?,24-11+
InChIKeyLYLDDTXTXOSKGD-DBFOPBFPSA-N
MW390.45 g/mol
LogP2.82
Rot. Bonds5

About 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile

2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 142423967) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID142423967
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCOC(=CN)/C=N/Cc1nc2cnc3ccc(C#N)cc3c2n1C1CCOCC1
InChIInChI=1S/C21H22N6O2/c1-28-16(10-23)11-24-13-20-26-19-12-25-18-3-2-14(9-22)8-17(18)21(19)27(20)15-4-6-29-7-5-15/h2-3,8,10-12,15H,4-7,13,23H2,1H3/b16-10?,24-11+
InChIKeyLYLDDTXTXOSKGD-DBFOPBFPSA-N
XLogP2.82
TPSA111.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 170583193
1-cyclobutyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691412
2-hydrazinyl-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 176652177
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-(4-methoxy-2-methyl-3-pyridinyl)acetamide
CID 176873108
1-[(2R,4R)-2-methyloxan-4-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 170583011
1-[(2R)-2-methyloxan-4-yl]-2-(pyridin-2-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 166795352
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-pyrimidin-5-ylacetamide
CID 176873088
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-(2,4-dimethoxypyrimidin-5-yl)acetamide
CID 176873358
1-[(2R,4R)-2-methyloxan-4-yl]-2-(thiadiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691119
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]acetamide
CID 176873015
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 170389436
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]acetamide
CID 176873311

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile (CID 142423967) is 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile is COC(=CN)/C=N/Cc1nc2cnc3ccc(C#N)cc3c2n1C1CCOCC1.
What is the InChIKey of 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is LYLDDTXTXOSKGD-DBFOPBFPSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-28-16(10-23)11-24-13-20-26-19-12-25-18-3-2-14(9-22)8-17(18)21(19)27(20)15-4-6-29-7-5-15/h2-3,8,10-12,15H,4-7,13,23H2,1H3/b16-10?,24-11+.
What are the key properties of 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile?
2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 390.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2-methoxyprop-2-enylidene)amino]methyl]-1-(oxan-4-yl)imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 142423967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).