1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid

C17H19FN2O3 — CID 122106452

IUPAC1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCOc1cc2ccnc(N3CC(C)CC(C(=O)O)C3)c2cc1F
InChIInChI=1S/C17H19FN2O3/c1-10-5-12(17(21)22)9-20(8-10)16-13-7-14(18)15(23-2)6-11(13)3-4-19-16/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyOTBMNELENNKPIP-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.93
Rot. Bonds3

About 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid

1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106452) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122106452
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCOc1cc2ccnc(N3CC(C)CC(C(=O)O)C3)c2cc1F
InChIInChI=1S/C17H19FN2O3/c1-10-5-12(17(21)22)9-20(8-10)16-13-7-14(18)15(23-2)6-11(13)3-4-19-16/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyOTBMNELENNKPIP-UHFFFAOYSA-N
XLogP2.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052635
1-[(4-methoxynaphthalen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125111
1-(6-methoxyisoquinolin-1-yl)pyrrolidine-3,4-diol
CID 106673213
7-fluoro-6-methoxyisoquinolin-1-amine
CID 82276421
1-(8-methoxy-3-methylquinolin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106571
1-(7-fluoro-1,5-naphthyridin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106512
1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106845
1-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106442
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
1-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]butan-1-one
CID 134115155
1-(6,7-dimethoxyisoquinolin-1-yl)-3-ethylazetidin-3-ol
CID 106541497
1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
CID 106542621

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid (CID 122106452) is 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid is COc1cc2ccnc(N3CC(C)CC(C(=O)O)C3)c2cc1F.
What is the InChIKey of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is OTBMNELENNKPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-10-5-12(17(21)22)9-20(8-10)16-13-7-14(18)15(23-2)6-11(13)3-4-19-16/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,21,22).
What are the key properties of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid?
1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).