5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile

C22H24N4O2 — CID 25218140

IUPAC5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O
InChIInChI=1S/C22H24N4O2/c1-16-3-2-9-25(16)11-12-26-10-8-17-13-19(6-7-21(17)22(26)27)28-20-5-4-18(14-23)24-15-20/h4-7,13,15-16H,2-3,8-12H2,1H3/t16-/m1/s1
InChIKeyHUHFBMZFDZXFIC-MRXNPFEDSA-N
MW376.46 g/mol
LogP3.23
Rot. Bonds5

About 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile

5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile (PubChem CID 25218140) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile
PubChem CID25218140
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O
InChIInChI=1S/C22H24N4O2/c1-16-3-2-9-25(16)11-12-26-10-8-17-13-19(6-7-21(17)22(26)27)28-20-5-4-18(14-23)24-15-20/h4-7,13,15-16H,2-3,8-12H2,1H3/t16-/m1/s1
InChIKeyHUHFBMZFDZXFIC-MRXNPFEDSA-N
XLogP3.23
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile (CID 25218140) is 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile is C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O.
What is the InChIKey of 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile?
The InChIKey is HUHFBMZFDZXFIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-3-2-9-25(16)11-12-26-10-8-17-13-19(6-7-21(17)22(26)27)28-20-5-4-18(14-23)24-15-20/h4-7,13,15-16H,2-3,8-12H2,1H3/t16-/m1/s1.
What are the key properties of 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile?
5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile is sourced from PubChem (CID 25218140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).