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'}

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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
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
CID 121108934
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
2-[1-[3-cyano-8-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 176732650
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
5-chloro-6-[4-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 162444949
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 72716897
1-diethoxyphosphoryl-N-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]formamide
CID 166527049

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).