N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride

C22H27ClN4O3 — CID 69084721

IUPACN-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)nc1.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-23-21(27)17-4-7-20(24-15-17)29-18-5-6-19-16(14-18)8-11-26(22(19)28)13-12-25-9-2-3-10-25;/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,27);1H
InChIKeyZEPKHLAYEFJGIY-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.75
Rot. Bonds6

About N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride

N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride (PubChem CID 69084721) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
PubChem CID69084721
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)nc1.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-23-21(27)17-4-7-20(24-15-17)29-18-5-6-19-16(14-18)8-11-26(22(19)28)13-12-25-9-2-3-10-25;/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,27);1H
InChIKeyZEPKHLAYEFJGIY-UHFFFAOYSA-N
XLogP2.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride (CID 69084721) is N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride is CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)nc1.Cl.
What is the InChIKey of N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride?
The InChIKey is ZEPKHLAYEFJGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-23-21(27)17-4-7-20(24-15-17)29-18-5-6-19-16(14-18)8-11-26(22(19)28)13-12-25-9-2-3-10-25;/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,27);1H.
What are the key properties of N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride?
N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 69084721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).