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

C18H26N2O2 — CID 155547818

IUPAC2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIInChI=1S/C18H26N2O2/c1-14-5-3-9-20(14)10-4-12-22-16-7-6-15-8-11-19(2)18(21)17(15)13-16/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyRNUFTULKGHQUKN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.57
Rot. Bonds5

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

2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 155547818) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID155547818
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIInChI=1S/C18H26N2O2/c1-14-5-3-9-20(14)10-4-12-22-16-7-6-15-8-11-19(2)18(21)17(15)13-16/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyRNUFTULKGHQUKN-UHFFFAOYSA-N
XLogP2.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 155547818) is 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CC1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2.
What is the InChIKey of 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RNUFTULKGHQUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-5-3-9-20(14)10-4-12-22-16-7-6-15-8-11-19(2)18(21)17(15)13-16/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155547818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).