2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite

C19H24N3O5P — CID 167505895

IUPAC2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
SMILESCOc1cc2ncc(C#N)c(N3CCC(CCOP(O)O)CC3)c2cc1OC
InChIInChI=1S/C19H24N3O5P/c1-25-17-9-15-16(10-18(17)26-2)21-12-14(11-20)19(15)22-6-3-13(4-7-22)5-8-27-28(23)24/h9-10,12-13,23-24H,3-8H2,1-2H3
InChIKeyBUTAJNZSMNIFPV-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.96
Rot. Bonds7

About 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite

2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite (PubChem CID 167505895) has the molecular formula C19H24N3O5P and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite.

Molecular Properties

Compound Name2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
PubChem CID167505895
Molecular FormulaC19H24N3O5P
Molecular Weight405.39 g/mol
Exact Mass405.15
IUPAC Name2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
SMILESCOc1cc2ncc(C#N)c(N3CCC(CCOP(O)O)CC3)c2cc1OC
InChIInChI=1S/C19H24N3O5P/c1-25-17-9-15-16(10-18(17)26-2)21-12-14(11-20)19(15)22-6-3-13(4-7-22)5-8-27-28(23)24/h9-10,12-13,23-24H,3-8H2,1-2H3
InChIKeyBUTAJNZSMNIFPV-UHFFFAOYSA-N
XLogP2.96
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
CID 154672957
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
CID 143371135
2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341820
2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341918
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
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
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite?
The IUPAC name of 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite (CID 167505895) is 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite.
What is the SMILES notation for 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite?
The canonical SMILES for 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite is COc1cc2ncc(C#N)c(N3CCC(CCOP(O)O)CC3)c2cc1OC.
What is the InChIKey of 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite?
The InChIKey is BUTAJNZSMNIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O5P/c1-25-17-9-15-16(10-18(17)26-2)21-12-14(11-20)19(15)22-6-3-13(4-7-22)5-8-27-28(23)24/h9-10,12-13,23-24H,3-8H2,1-2H3.
What are the key properties of 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite?
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite has a molecular weight of 405.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite is sourced from PubChem (CID 167505895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).