5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one

C14H19N3O — CID 107530457

IUPAC5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
SMILESNc1cccc2c1CCN(CC1CCC(=O)N1)C2
InChIInChI=1S/C14H19N3O/c15-13-3-1-2-10-8-17(7-6-12(10)13)9-11-4-5-14(18)16-11/h1-3,11H,4-9,15H2,(H,16,18)
InChIKeyCFHVSKDRGPEPMY-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.91
Rot. Bonds2

About 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one

5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one (PubChem CID 107530457) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
PubChem CID107530457
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
SMILESNc1cccc2c1CCN(CC1CCC(=O)N1)C2
InChIInChI=1S/C14H19N3O/c15-13-3-1-2-10-8-17(7-6-12(10)13)9-11-4-5-14(18)16-11/h1-3,11H,4-9,15H2,(H,16,18)
InChIKeyCFHVSKDRGPEPMY-UHFFFAOYSA-N
XLogP0.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one (CID 107530457) is 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one is Nc1cccc2c1CCN(CC1CCC(=O)N1)C2.
What is the InChIKey of 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is CFHVSKDRGPEPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-13-3-1-2-10-8-17(7-6-12(10)13)9-11-4-5-14(18)16-11/h1-3,11H,4-9,15H2,(H,16,18).
What are the key properties of 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one?
5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 245.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 107530457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).