2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate

C18H21N3O4P- — CID 165150111

IUPAC2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate
SMILESCOc1cccc2c(N3CCC(CCP(=O)([O-])O)CC3)ncc(C#N)c12
InChIInChI=1S/C18H22N3O4P/c1-25-16-4-2-3-15-17(16)14(11-19)12-20-18(15)21-8-5-13(6-9-21)7-10-26(22,23)24/h2-4,12-13H,5-10H2,1H3,(H2,22,23,24)/p-1
InChIKeyNYYCHFBRNDDZIU-UHFFFAOYSA-M
MW374.36 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate

2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate (PubChem CID 165150111) has the molecular formula C18H21N3O4P- and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate.

Molecular Properties

Compound Name2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate
PubChem CID165150111
Molecular FormulaC18H21N3O4P-
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate
SMILESCOc1cccc2c(N3CCC(CCP(=O)([O-])O)CC3)ncc(C#N)c12
InChIInChI=1S/C18H22N3O4P/c1-25-16-4-2-3-15-17(16)14(11-19)12-20-18(15)21-8-5-13(6-9-21)7-10-26(22,23)24/h2-4,12-13H,5-10H2,1H3,(H2,22,23,24)/p-1
InChIKeyNYYCHFBRNDDZIU-UHFFFAOYSA-M
XLogP2.27
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate?
The IUPAC name of 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate (CID 165150111) is 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate.
What is the SMILES notation for 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate?
The canonical SMILES for 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate is COc1cccc2c(N3CCC(CCP(=O)([O-])O)CC3)ncc(C#N)c12.
What is the InChIKey of 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate?
The InChIKey is NYYCHFBRNDDZIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N3O4P/c1-25-16-4-2-3-15-17(16)14(11-19)12-20-18(15)21-8-5-13(6-9-21)7-10-26(22,23)24/h2-4,12-13H,5-10H2,1H3,(H2,22,23,24)/p-1.
What are the key properties of 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate?
2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate has a molecular weight of 374.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate is sourced from PubChem (CID 165150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).