3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane

C43H44Cl2N6O4 — CID 161090660

IUPAC3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane
SMILESC.CCc1cc2ccc(C(C)(C#N)Cc3ccc(Cl)nc3OC)cc2[nH]c1=O.CCc1cc2ccc(C(C)(C#N)Cc3ccc(OC)nc3Cl)cc2[nH]c1=O
InChIInChI=1S/2C21H20ClN3O2.CH4/c1-4-13-9-14-5-7-16(10-17(14)24-20(13)26)21(2,12-23)11-15-6-8-18(27-3)25-19(15)22;1-4-13-9-14-5-7-16(10-17(14)24-19(13)26)21(2,12-23)11-15-6-8-18(22)25-20(15)27-3;/h2*5-10H,4,11H2,1-3H3,(H,24,26);1H4
InChIKeyUHCXONYYRJEHLU-UHFFFAOYSA-N
MW779.77 g/mol
LogP8.98
Rot. Bonds10

About 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane

3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane (PubChem CID 161090660) has the molecular formula C43H44Cl2N6O4 and a molecular weight of 779.77 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane.

Molecular Properties

Compound Name3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane
PubChem CID161090660
Molecular FormulaC43H44Cl2N6O4
Molecular Weight779.77 g/mol
Exact Mass778.28
IUPAC Name3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane
SMILESC.CCc1cc2ccc(C(C)(C#N)Cc3ccc(Cl)nc3OC)cc2[nH]c1=O.CCc1cc2ccc(C(C)(C#N)Cc3ccc(OC)nc3Cl)cc2[nH]c1=O
InChIInChI=1S/2C21H20ClN3O2.CH4/c1-4-13-9-14-5-7-16(10-17(14)24-20(13)26)21(2,12-23)11-15-6-8-18(27-3)25-19(15)22;1-4-13-9-14-5-7-16(10-17(14)24-19(13)26)21(2,12-23)11-15-6-8-18(22)25-20(15)27-3;/h2*5-10H,4,11H2,1-3H3,(H,24,26);1H4
InChIKeyUHCXONYYRJEHLU-UHFFFAOYSA-N
XLogP8.98
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane?
The IUPAC name of 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane (CID 161090660) is 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane.
What is the SMILES notation for 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane?
The canonical SMILES for 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane is C.CCc1cc2ccc(C(C)(C#N)Cc3ccc(Cl)nc3OC)cc2[nH]c1=O.CCc1cc2ccc(C(C)(C#N)Cc3ccc(OC)nc3Cl)cc2[nH]c1=O.
What is the InChIKey of 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane?
The InChIKey is UHCXONYYRJEHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClN3O2.CH4/c1-4-13-9-14-5-7-16(10-17(14)24-20(13)26)21(2,12-23)11-15-6-8-18(27-3)25-19(15)22;1-4-13-9-14-5-7-16(10-17(14)24-19(13)26)21(2,12-23)11-15-6-8-18(22)25-20(15)27-3;/h2*5-10H,4,11H2,1-3H3,(H,24,26);1H4.
What are the key properties of 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane?
3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane has a molecular weight of 779.77 g/mol, XLogP of 8.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane is sourced from PubChem (CID 161090660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).