ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride

C17H21ClFN3O2 — CID 121415486

IUPACethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(c2nccc3ccc(F)cc23)CCC1N.Cl
InChIInChI=1S/C17H20FN3O2.ClH/c1-2-23-17(22)14-10-21(8-6-15(14)19)16-13-9-12(18)4-3-11(13)5-7-20-16;/h3-5,7,9,14-15H,2,6,8,10,19H2,1H3;1H
InChIKeyAGLTUFRWZPXTDS-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.51
Rot. Bonds3

About ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride

ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride (PubChem CID 121415486) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
PubChem CID121415486
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Nameethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(c2nccc3ccc(F)cc23)CCC1N.Cl
InChIInChI=1S/C17H20FN3O2.ClH/c1-2-23-17(22)14-10-21(8-6-15(14)19)16-13-9-12(18)4-3-11(13)5-7-20-16;/h3-5,7,9,14-15H,2,6,8,10,19H2,1H3;1H
InChIKeyAGLTUFRWZPXTDS-UHFFFAOYSA-N
XLogP2.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-amine
CID 121415476
1-(7-fluoroisoquinolin-1-yl)-3-phenylmethoxypiperidin-4-amine
CID 121415479
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
1-(4-amino-3-ethylpiperidin-1-yl)isoquinolin-7-ol
CID 106540925
methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
CID 121433037
1-(4-amino-3-methylpiperidin-1-yl)isoquinolin-7-ol
CID 106540894
ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
CID 174501271
ethyl (3S)-1-furo[3,2-c]pyridin-4-ylpiperidine-3-carboxylate
CID 99636617
benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride
CID 159813908
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
CID 122147451
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]isoquinolin-7-ol
CID 106541564

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride (CID 121415486) is ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CN(c2nccc3ccc(F)cc23)CCC1N.Cl.
What is the InChIKey of ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride?
The InChIKey is AGLTUFRWZPXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2.ClH/c1-2-23-17(22)14-10-21(8-6-15(14)19)16-13-9-12(18)4-3-11(13)5-7-20-16;/h3-5,7,9,14-15H,2,6,8,10,19H2,1H3;1H.
What are the key properties of ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride?
ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride has a molecular weight of 353.83 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 121415486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).