2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one

C18H24N2O4 — CID 128983117

IUPAC2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C18H24N2O4/c1-23-12-14-9-15(24-2)10-20(14)17(21)11-19-8-7-13-5-3-4-6-16(13)18(19)22/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyVWFIAKASTIAPKA-LSDHHAIUSA-N
MW332.40 g/mol
LogP0.95
Rot. Bonds5

About 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one

2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 128983117) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID128983117
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C18H24N2O4/c1-23-12-14-9-15(24-2)10-20(14)17(21)11-19-8-7-13-5-3-4-6-16(13)18(19)22/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyVWFIAKASTIAPKA-LSDHHAIUSA-N
XLogP0.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one (CID 128983117) is 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one is COC[C@@H]1C[C@@H](OC)CN1C(=O)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VWFIAKASTIAPKA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-23-12-14-9-15(24-2)10-20(14)17(21)11-19-8-7-13-5-3-4-6-16(13)18(19)22/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 332.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 128983117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).