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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Related Compounds

6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151095410
6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150923488
6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151596454
6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150215107
4-[(3aS,6aR)-2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123257
6-chloro-1-methyl-2-oxo-4-[4-[(2-oxo-1,3-dihydroindol-7-yl)methyl]piperazin-1-yl]-1,5-naphthyridine-3-carbonitrile
CID 151488565
6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane
CID 169122823
6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123259
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 159966062
4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 161254525
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384400
6-chloro-4-[[4-[(Z)-C-(2-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 168962665

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).