2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid

C25H27N4O4P — CID 176732650

IUPAC2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)c(C#N)c(/C=C/c3cccnc3)nc12
InChIInChI=1S/C25H27N4O4P/c1-33-23-6-2-5-20-24(23)28-22(8-7-19-4-3-12-27-17-19)21(16-26)25(20)29-13-9-18(10-14-29)11-15-34(30,31)32/h2-8,12,17-18H,9-11,13-15H2,1H3,(H2,30,31,32)/b8-7+
InChIKeyAYAFWENHYOLDOT-BQYQJAHWSA-N
MW478.49 g/mol
LogP4.46
Rot. Bonds7

About 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176732650) has the molecular formula C25H27N4O4P and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID176732650
Molecular FormulaC25H27N4O4P
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)c(C#N)c(/C=C/c3cccnc3)nc12
InChIInChI=1S/C25H27N4O4P/c1-33-23-6-2-5-20-24(23)28-22(8-7-19-4-3-12-27-17-19)21(16-26)25(20)29-13-9-18(10-14-29)11-15-34(30,31)32/h2-8,12,17-18H,9-11,13-15H2,1H3,(H2,30,31,32)/b8-7+
InChIKeyAYAFWENHYOLDOT-BQYQJAHWSA-N
XLogP4.46
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 175185991
8-methoxy-2-methyl-4-[4-[(methylsulfonimidoyl)methyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166562106
2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate
CID 165150111
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561886
4-[3-(ethoxymethyl)pyrrolidin-1-yl]-8-methoxy-2-methylquinoline
CID 133368592
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
1-(8-methoxy-2-methylquinolin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453800
2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid
CID 163897033
2-[2-[[6-hydroxy-7-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]ethylamino]ethylphosphonic acid
CID 157041437

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid (CID 176732650) is 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid is COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)c(C#N)c(/C=C/c3cccnc3)nc12.
What is the InChIKey of 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is AYAFWENHYOLDOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H27N4O4P/c1-33-23-6-2-5-20-24(23)28-22(8-7-19-4-3-12-27-17-19)21(16-26)25(20)29-13-9-18(10-14-29)11-15-34(30,31)32/h2-8,12,17-18H,9-11,13-15H2,1H3,(H2,30,31,32)/b8-7+.
What are the key properties of 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 478.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176732650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).