ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate

C18H22N2O3 — CID 169214498

IUPACethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cncc3c(OC)cccc23)C1
InChIInChI=1S/C18H22N2O3/c1-3-23-18(21)13-6-5-9-20(12-13)16-11-19-10-15-14(16)7-4-8-17(15)22-2/h4,7-8,10-11,13H,3,5-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyXVZHMMXBNBNBHD-ZDUSSCGKSA-N
MW314.39 g/mol
LogP3.02
Rot. Bonds4

About ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate

ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate (PubChem CID 169214498) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
PubChem CID169214498
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cncc3c(OC)cccc23)C1
InChIInChI=1S/C18H22N2O3/c1-3-23-18(21)13-6-5-9-20(12-13)16-11-19-10-15-14(16)7-4-8-17(15)22-2/h4,7-8,10-11,13H,3,5-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyXVZHMMXBNBNBHD-ZDUSSCGKSA-N
XLogP3.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 169213691
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 93329261
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate (CID 169214498) is ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2cncc3c(OC)cccc23)C1.
What is the InChIKey of ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate?
The InChIKey is XVZHMMXBNBNBHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-18(21)13-6-5-9-20(12-13)16-11-19-10-15-14(16)7-4-8-17(15)22-2/h4,7-8,10-11,13H,3,5-6,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 169214498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).