2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride

C24H34Cl2N4O4 — CID 130406221

IUPAC2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride
SMILESCCOc1nc(N2CCC(O)CC2)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1.Cl.Cl
InChIInChI=1S/C24H32N4O4.2ClH/c1-2-32-24-19(7-8-22(27-24)28-11-9-18(29)10-12-28)23(31)26-15-21(30)20-13-16-5-3-4-6-17(16)14-25-20;;/h3-8,18,20-21,25,29-30H,2,9-15H2,1H3,(H,26,31);2*1H
InChIKeyPBJOHNZIINPJBE-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.09
Rot. Bonds7

About 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride

2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 130406221) has the molecular formula C24H34Cl2N4O4 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride
PubChem CID130406221
Molecular FormulaC24H34Cl2N4O4
Molecular Weight513.47 g/mol
Exact Mass512.20
IUPAC Name2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride
SMILESCCOc1nc(N2CCC(O)CC2)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1.Cl.Cl
InChIInChI=1S/C24H32N4O4.2ClH/c1-2-32-24-19(7-8-22(27-24)28-11-9-18(29)10-12-28)23(31)26-15-21(30)20-13-16-5-3-4-6-17(16)14-25-20;;/h3-8,18,20-21,25,29-30H,2,9-15H2,1H3,(H,26,31);2*1H
InChIKeyPBJOHNZIINPJBE-UHFFFAOYSA-N
XLogP2.09
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride (CID 130406221) is 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride is CCOc1nc(N2CCC(O)CC2)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1.Cl.Cl.
What is the InChIKey of 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is PBJOHNZIINPJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.2ClH/c1-2-32-24-19(7-8-22(27-24)28-11-9-18(29)10-12-28)23(31)26-15-21(30)20-13-16-5-3-4-6-17(16)14-25-20;;/h3-8,18,20-21,25,29-30H,2,9-15H2,1H3,(H,26,31);2*1H.
What are the key properties of 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride?
2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 513.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 130406221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).