5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C22H24N6O2 — CID 59636412

IUPAC5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOCCNc1cccc2cc(Cc3cnc(C#N)c(O[C@@H]4CCNC4)n3)ncc12
InChIInChI=1S/C22H24N6O2/c1-29-8-7-25-20-4-2-3-15-9-16(26-14-19(15)20)10-17-12-27-21(11-23)22(28-17)30-18-5-6-24-13-18/h2-4,9,12,14,18,24-25H,5-8,10,13H2,1H3/t18-/m1/s1
InChIKeyBUTKUFXYSDDFAG-GOSISDBHSA-N
MW404.47 g/mol
LogP2.29
Rot. Bonds8

About 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 59636412) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID59636412
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOCCNc1cccc2cc(Cc3cnc(C#N)c(O[C@@H]4CCNC4)n3)ncc12
InChIInChI=1S/C22H24N6O2/c1-29-8-7-25-20-4-2-3-15-9-16(26-14-19(15)20)10-17-12-27-21(11-23)22(28-17)30-18-5-6-24-13-18/h2-4,9,12,14,18,24-25H,5-8,10,13H2,1H3/t18-/m1/s1
InChIKeyBUTKUFXYSDDFAG-GOSISDBHSA-N
XLogP2.29
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 59636412) is 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COCCNc1cccc2cc(Cc3cnc(C#N)c(O[C@@H]4CCNC4)n3)ncc12.
What is the InChIKey of 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is BUTKUFXYSDDFAG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-29-8-7-25-20-4-2-3-15-9-16(26-14-19(15)20)10-17-12-27-21(11-23)22(28-17)30-18-5-6-24-13-18/h2-4,9,12,14,18,24-25H,5-8,10,13H2,1H3/t18-/m1/s1.
What are the key properties of 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(2-methoxyethylamino)isoquinolin-3-yl]methyl]-3-[(3R)-pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 59636412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).