[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite

C17H20N3O4P — CID 154672957

IUPAC[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
SMILESCOc1ccc2ncc(C#N)c(N3CCC(COP(O)O)CC3)c2c1
InChIInChI=1S/C17H20N3O4P/c1-23-14-2-3-16-15(8-14)17(13(9-18)10-19-16)20-6-4-12(5-7-20)11-24-25(21)22/h2-3,8,10,12,21-22H,4-7,11H2,1H3
InChIKeyHTGLNGKJCWBGAV-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.56
Rot. Bonds5

About [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite

[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite (PubChem CID 154672957) has the molecular formula C17H20N3O4P and a molecular weight of 361.34 g/mol. Its IUPAC name is [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
PubChem CID154672957
Molecular FormulaC17H20N3O4P
Molecular Weight361.34 g/mol
Exact Mass361.12
IUPAC Name[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
SMILESCOc1ccc2ncc(C#N)c(N3CCC(COP(O)O)CC3)c2c1
InChIInChI=1S/C17H20N3O4P/c1-23-14-2-3-16-15(8-14)17(13(9-18)10-19-16)20-6-4-12(5-7-20)11-24-25(21)22/h2-3,8,10,12,21-22H,4-7,11H2,1H3
InChIKeyHTGLNGKJCWBGAV-UHFFFAOYSA-N
XLogP2.56
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53002484
1-(3-cyano-6-methoxyquinolin-4-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53002478
1-(3-cyano-6-methoxyquinolin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53002466
4-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6,8-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-7-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-8-methoxyquinoline-3-carbonitrile
CID 167543050
6-(difluoromethoxy)-4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]quinoline-3-carbonitrile
CID 133437583
1-(3-cyano-6-ethoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002698
7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491
1-(3-cyano-7-methoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002509
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
7-methoxy-4-(3-propylazetidin-1-yl)quinoline-3-carbonitrile
CID 163275126

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite?
The IUPAC name of [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite (CID 154672957) is [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite.
What is the SMILES notation for [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite?
The canonical SMILES for [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite is COc1ccc2ncc(C#N)c(N3CCC(COP(O)O)CC3)c2c1.
What is the InChIKey of [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite?
The InChIKey is HTGLNGKJCWBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O4P/c1-23-14-2-3-16-15(8-14)17(13(9-18)10-19-16)20-6-4-12(5-7-20)11-24-25(21)22/h2-3,8,10,12,21-22H,4-7,11H2,1H3.
What are the key properties of [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite?
[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite has a molecular weight of 361.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 154672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).