2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid

C19H24N3O3P — CID 167659633

IUPAC2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCc1cc2ncc(C#N)c(N3CCC(CCP(=O)(O)O)CC3)c2cc1C
InChIInChI=1S/C19H24N3O3P/c1-13-9-17-18(10-14(13)2)21-12-16(11-20)19(17)22-6-3-15(4-7-22)5-8-26(23,24)25/h9-10,12,15H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyRTQBPODYQXVNNH-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 167659633) has the molecular formula C19H24N3O3P and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID167659633
Molecular FormulaC19H24N3O3P
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCc1cc2ncc(C#N)c(N3CCC(CCP(=O)(O)O)CC3)c2cc1C
InChIInChI=1S/C19H24N3O3P/c1-13-9-17-18(10-14(13)2)21-12-16(11-20)19(17)22-6-3-15(4-7-22)5-8-26(23,24)25/h9-10,12,15H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyRTQBPODYQXVNNH-UHFFFAOYSA-N
XLogP3.51
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4S)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;methyl thiohypofluorite;2-(sulfamoylamino)ethylcycloheptane;hydrochloride
CID 158284231
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
CID 154672957
6-methyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002630
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
CID 158590155
2-[1-(4-cyano-5-methoxyisoquinolin-1-yl)piperidin-4-yl]ethyl-hydroxyphosphinate
CID 165150111

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid (CID 167659633) is 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid is Cc1cc2ncc(C#N)c(N3CCC(CCP(=O)(O)O)CC3)c2cc1C.
What is the InChIKey of 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is RTQBPODYQXVNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O3P/c1-13-9-17-18(10-14(13)2)21-12-16(11-20)19(17)22-6-3-15(4-7-22)5-8-26(23,24)25/h9-10,12,15H,3-8H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 373.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 167659633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).