1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid

C20H20N2O2S — CID 3560605

IUPAC1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cccs2)C1
InChIInChI=1S/C20H20N2O2S/c23-20(24)17-3-1-9-22(13-17)19(18-4-2-10-25-18)15-5-6-16-12-21-8-7-14(16)11-15/h2,4-8,10-12,17,19H,1,3,9,13H2,(H,23,24)
InChIKeyKTMIFXHPVJEDDT-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.18
Rot. Bonds4

About 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3560605) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3560605
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cccs2)C1
InChIInChI=1S/C20H20N2O2S/c23-20(24)17-3-1-9-22(13-17)19(18-4-2-10-25-18)15-5-6-16-12-21-8-7-14(16)11-15/h2,4-8,10-12,17,19H,1,3,9,13H2,(H,23,24)
InChIKeyKTMIFXHPVJEDDT-UHFFFAOYSA-N
XLogP4.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3977466
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5009193
1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3920977

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3560605) is 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cccs2)C1.
What is the InChIKey of 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is KTMIFXHPVJEDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-20(24)17-3-1-9-22(13-17)19(18-4-2-10-25-18)15-5-6-16-12-21-8-7-14(16)11-15/h2,4-8,10-12,17,19H,1,3,9,13H2,(H,23,24).
What are the key properties of 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).