4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile

C22H23Cl2N5O2 — CID 169122812

IUPAC4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cc(Cl)ccc1N.Cn1c(=O)c(C#N)c(N2CCCCC2)c2nc(Cl)ccc21
InChIInChI=1S/C15H15ClN4O.C7H8ClNO/c1-19-11-5-6-12(16)18-13(11)14(10(9-17)15(19)21)20-7-3-2-4-8-20;1-10-7-4-5(8)2-3-6(7)9/h5-6H,2-4,7-8H2,1H3;2-4H,9H2,1H3
InChIKeyMBRSRAHMWYXFJK-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.38
Rot. Bonds2

About 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile

4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile (PubChem CID 169122812) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile
PubChem CID169122812
Molecular FormulaC22H23Cl2N5O2
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cc(Cl)ccc1N.Cn1c(=O)c(C#N)c(N2CCCCC2)c2nc(Cl)ccc21
InChIInChI=1S/C15H15ClN4O.C7H8ClNO/c1-19-11-5-6-12(16)18-13(11)14(10(9-17)15(19)21)20-7-3-2-4-8-20;1-10-7-4-5(8)2-3-6(7)9/h5-6H,2-4,7-8H2,1H3;2-4H,9H2,1H3
InChIKeyMBRSRAHMWYXFJK-UHFFFAOYSA-N
XLogP4.38
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile (CID 169122812) is 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile is COc1cc(Cl)ccc1N.Cn1c(=O)c(C#N)c(N2CCCCC2)c2nc(Cl)ccc21.
What is the InChIKey of 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile?
The InChIKey is MBRSRAHMWYXFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O.C7H8ClNO/c1-19-11-5-6-12(16)18-13(11)14(10(9-17)15(19)21)20-7-3-2-4-8-20;1-10-7-4-5(8)2-3-6(7)9/h5-6H,2-4,7-8H2,1H3;2-4H,9H2,1H3.
What are the key properties of 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile?
4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile has a molecular weight of 460.37 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 169122812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).