8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H22N6O — CID 156850731

IUPAC8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(NC2CCCc3cc(C#N)c(C)nc32)ccc1N
InChIInChI=1S/C22H22N6O/c1-12-15(10-23)8-14-4-3-5-19(22(14)27-12)28-16-6-7-18(24)17(9-16)21(25)20-11-26-13(2)29-20/h6-9,11,19,25,28H,3-5,24H2,1-2H3/b25-21-
InChIKeyZMIDNGNQRYOCMO-DAFNUICNSA-N
MW386.46 g/mol
LogP4.05
Rot. Bonds4

About 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 156850731) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID156850731
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(NC2CCCc3cc(C#N)c(C)nc32)ccc1N
InChIInChI=1S/C22H22N6O/c1-12-15(10-23)8-14-4-3-5-19(22(14)27-12)28-16-6-7-18(24)17(9-16)21(25)20-11-26-13(2)29-20/h6-9,11,19,25,28H,3-5,24H2,1-2H3/b25-21-
InChIKeyZMIDNGNQRYOCMO-DAFNUICNSA-N
XLogP4.05
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851112
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
5-[4-amino-3-(cyclohexene-1-carboximidoyl)anilino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850980
(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
CID 156851073
1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850917
1-(4-amino-3-ethanimidoylanilino)-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728056
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850924
2-chloro-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile
CID 79079725
8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851165
(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850608

Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 156850731) is 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is [H]/N=C(\c1cnc(C)o1)c1cc(NC2CCCc3cc(C#N)c(C)nc32)ccc1N.
What is the InChIKey of 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZMIDNGNQRYOCMO-DAFNUICNSA-N. The full InChI is InChI=1S/C22H22N6O/c1-12-15(10-23)8-14-4-3-5-19(22(14)27-12)28-16-6-7-18(24)17(9-16)21(25)20-11-26-13(2)29-20/h6-9,11,19,25,28H,3-5,24H2,1-2H3/b25-21-.
What are the key properties of 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 156850731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).