1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid

C17H20N2O2 — CID 61421652

IUPAC1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
SMILESCCC1CCN(c2nc(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C17H20N2O2/c1-2-12-7-9-19(10-8-12)16-14-6-4-3-5-13(14)11-15(18-16)17(20)21/h3-6,11-12H,2,7-10H2,1H3,(H,20,21)
InChIKeySCICHMWZUVQUFQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid

1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid (PubChem CID 61421652) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
PubChem CID61421652
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
SMILESCCC1CCN(c2nc(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C17H20N2O2/c1-2-12-7-9-19(10-8-12)16-14-6-4-3-5-13(14)11-15(18-16)17(20)21/h3-6,11-12H,2,7-10H2,1H3,(H,20,21)
InChIKeySCICHMWZUVQUFQ-UHFFFAOYSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid (CID 61421652) is 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid is CCC1CCN(c2nc(C(=O)O)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid?
The InChIKey is SCICHMWZUVQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-12-7-9-19(10-8-12)16-14-6-4-3-5-13(14)11-15(18-16)17(20)21/h3-6,11-12H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid?
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61421652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).