2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile

C38H40N8O4 — CID 159798809

IUPAC2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile
SMILESCOc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1.COc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1
InChIInChI=1S/2C19H20N4O2/c2*1-11(2)4-15(21)17-5-12(8-20)13-6-14(19-9-22-10-25-19)18(24-3)7-16(13)23-17/h2*5-7,9-11,15H,4,21H2,1-3H3
InChIKeyNJNBYLOOQZOMJZ-UHFFFAOYSA-N
MW672.79 g/mol
LogP7.63
Rot. Bonds10

About 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile

2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile (PubChem CID 159798809) has the molecular formula C38H40N8O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile
PubChem CID159798809
Molecular FormulaC38H40N8O4
Molecular Weight672.79 g/mol
Exact Mass672.32
IUPAC Name2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile
SMILESCOc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1.COc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1
InChIInChI=1S/2C19H20N4O2/c2*1-11(2)4-15(21)17-5-12(8-20)13-6-14(19-9-22-10-25-19)18(24-3)7-16(13)23-17/h2*5-7,9-11,15H,4,21H2,1-3H3
InChIKeyNJNBYLOOQZOMJZ-UHFFFAOYSA-N
XLogP7.63
TPSA195.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(1-amino-3-methylbutyl)-7-methoxy-8-(1,3-oxazol-5-yl)quinoline-4-carbonitrile
CID 135333817
5-[7-methoxy-4-methyl-2-(3-methylbutyl)quinazolin-6-yl]-1,3-oxazole
CID 121255881
(1R)-1-[6-methoxy-5-(1,3-oxazol-5-yl)-3H-indol-2-yl]-3-methylbutan-1-amine
CID 159605676
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-1,3-oxazole
CID 68972183
2-[5-methoxy-6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-4-methylpentan-2-amine
CID 118864273
2-amino-N-[2-chloro-5-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-methylpentanamide
CID 121363306
ethane;5-(2-methoxy-4-methylphenyl)-1,3-oxazole
CID 143041662
(R)-cyclohexyl-[5-methoxy-6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]methanamine
CID 118864227
3-methoxy-4-(1,3-oxazol-5-yl)benzoic acid
CID 23577995
4-(1,3-oxazol-5-yl)benzene-1,3-dicarbonitrile
CID 76539829
1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
CID 121256032
2-[2-(1-benzothiophen-3-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
CID 22238493

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile?
The IUPAC name of 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile (CID 159798809) is 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile?
The canonical SMILES for 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile is COc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1.COc1cc2nc(C(N)CC(C)C)cc(C#N)c2cc1-c1cnco1.
What is the InChIKey of 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile?
The InChIKey is NJNBYLOOQZOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N4O2/c2*1-11(2)4-15(21)17-5-12(8-20)13-6-14(19-9-22-10-25-19)18(24-3)7-16(13)23-17/h2*5-7,9-11,15H,4,21H2,1-3H3.
What are the key properties of 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile?
2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile has a molecular weight of 672.79 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutyl)-7-methoxy-6-(1,3-oxazol-5-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 159798809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).