5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile

C22H22N4 — CID 25196515

IUPAC5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2ccc(-c3cncc(C#N)c3)cc2cn1
InChIInChI=1S/C22H22N4/c1-16-3-2-7-26(16)8-6-22-11-19-5-4-18(10-21(19)15-25-22)20-9-17(12-23)13-24-14-20/h4-5,9-11,13-16H,2-3,6-8H2,1H3/t16-/m1/s1
InChIKeyWXFGNQHAGBUXED-MRXNPFEDSA-N
MW342.45 g/mol
LogP4.20
Rot. Bonds4

About 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile

5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile (PubChem CID 25196515) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile
PubChem CID25196515
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2ccc(-c3cncc(C#N)c3)cc2cn1
InChIInChI=1S/C22H22N4/c1-16-3-2-7-26(16)8-6-22-11-19-5-4-18(10-21(19)15-25-22)20-9-17(12-23)13-24-14-20/h4-5,9-11,13-16H,2-3,6-8H2,1H3/t16-/m1/s1
InChIKeyWXFGNQHAGBUXED-MRXNPFEDSA-N
XLogP4.20
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile (CID 25196515) is 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile is C[C@@H]1CCCN1CCc1cc2ccc(-c3cncc(C#N)c3)cc2cn1.
What is the InChIKey of 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile?
The InChIKey is WXFGNQHAGBUXED-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4/c1-16-3-2-7-26(16)8-6-22-11-19-5-4-18(10-21(19)15-25-22)20-9-17(12-23)13-24-14-20/h4-5,9-11,13-16H,2-3,6-8H2,1H3/t16-/m1/s1.
What are the key properties of 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile?
5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25196515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).