7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C17H24N2O3 — CID 141485895

IUPAC7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCC(O)C3)cc2C1=O
InChIInChI=1S/C17H24N2O3/c1-18-8-5-13-3-4-15(11-16(13)17(18)21)22-10-2-7-19-9-6-14(20)12-19/h3-4,11,14,20H,2,5-10,12H2,1H3
InChIKeyMCTLRAJYVRLAPA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.15
Rot. Bonds5

About 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 141485895) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID141485895
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCC(O)C3)cc2C1=O
InChIInChI=1S/C17H24N2O3/c1-18-8-5-13-3-4-15(11-16(13)17(18)21)22-10-2-7-19-9-6-14(20)12-19/h3-4,11,14,20H,2,5-10,12H2,1H3
InChIKeyMCTLRAJYVRLAPA-UHFFFAOYSA-N
XLogP1.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 141485895) is 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCC(O)C3)cc2C1=O.
What is the InChIKey of 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MCTLRAJYVRLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-8-5-13-3-4-15(11-16(13)17(18)21)22-10-2-7-19-9-6-14(20)12-19/h3-4,11,14,20H,2,5-10,12H2,1H3.
What are the key properties of 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 141485895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).