2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione

C16H20N2O2 — CID 62478350

IUPAC2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCCC1CCCN1
InChIInChI=1S/C16H20N2O2/c19-15-11-12-5-1-2-8-14(12)16(20)18(15)10-4-7-13-6-3-9-17-13/h1-2,5,8,13,17H,3-4,6-7,9-11H2
InChIKeySBISWICXNRZNEZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.74
Rot. Bonds4

About 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione

2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione (PubChem CID 62478350) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
PubChem CID62478350
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCCC1CCCN1
InChIInChI=1S/C16H20N2O2/c19-15-11-12-5-1-2-8-14(12)16(20)18(15)10-4-7-13-6-3-9-17-13/h1-2,5,8,13,17H,3-4,6-7,9-11H2
InChIKeySBISWICXNRZNEZ-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
2-(2-piperidin-2-ylethyl)-3H-isoindol-1-one
CID 117030133
2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
CID 43123761
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
CID 120709020
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
7-hydroxy-1-(pyrrolidin-2-ylmethyl)-3H-indol-2-one
CID 105490958
6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
CID 62478178
3,3-dimethyl-1-(3-pyrrolidin-2-ylpropyl)pyrrolidine-2,5-dione
CID 65301913

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione (CID 62478350) is 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CCCC1CCCN1.
What is the InChIKey of 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione?
The InChIKey is SBISWICXNRZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-15-11-12-5-1-2-8-14(12)16(20)18(15)10-4-7-13-6-3-9-17-13/h1-2,5,8,13,17H,3-4,6-7,9-11H2.
What are the key properties of 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione?
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione has a molecular weight of 272.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62478350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).