2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one

C24H28N2O2 — CID 57393207

IUPAC2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H28N2O2/c1-18-7-5-14-26(18)15-6-16-28-20-12-10-19(11-13-20)23-17-25(2)24(27)22-9-4-3-8-21(22)23/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3/t18-/m1/s1
InChIKeyRNTBAXMUZAIGMW-GOSISDBHSA-N
MW376.50 g/mol
LogP4.46
Rot. Bonds6

About 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one

2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one (PubChem CID 57393207) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one
PubChem CID57393207
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H28N2O2/c1-18-7-5-14-26(18)15-6-16-28-20-12-10-19(11-13-20)23-17-25(2)24(27)22-9-4-3-8-21(22)23/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3/t18-/m1/s1
InChIKeyRNTBAXMUZAIGMW-GOSISDBHSA-N
XLogP4.46
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one (CID 57393207) is 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one is C[C@@H]1CCCN1CCCOc1ccc(-c2cn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one?
The InChIKey is RNTBAXMUZAIGMW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-18-7-5-14-26(18)15-6-16-28-20-12-10-19(11-13-20)23-17-25(2)24(27)22-9-4-3-8-21(22)23/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one?
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one has a molecular weight of 376.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]isoquinolin-1-one is sourced from PubChem (CID 57393207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).