6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one

C16H20N2O2 — CID 59667354

IUPAC6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one
SMILESCNC[C@H]1CC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIInChI=1S/C16H20N2O2/c1-17-10-11-2-3-13(8-11)20-14-4-5-15-12(9-14)6-7-18-16(15)19/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyYKNMACAYLWCRAR-WCQYABFASA-N
MW272.35 g/mol
LogP2.30
Rot. Bonds4

About 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one

6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one (PubChem CID 59667354) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one
PubChem CID59667354
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one
SMILESCNC[C@H]1CC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)C1
InChIInChI=1S/C16H20N2O2/c1-17-10-11-2-3-13(8-11)20-14-4-5-15-12(9-14)6-7-18-16(15)19/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyYKNMACAYLWCRAR-WCQYABFASA-N
XLogP2.30
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one (CID 59667354) is 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one is CNC[C@H]1CC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)C1.
What is the InChIKey of 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one?
The InChIKey is YKNMACAYLWCRAR-WCQYABFASA-N. The full InChI is InChI=1S/C16H20N2O2/c1-17-10-11-2-3-13(8-11)20-14-4-5-15-12(9-14)6-7-18-16(15)19/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one?
6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 59667354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).