5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one

C18H26N2O2 — CID 138808811

IUPAC5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2CCc3c(O)cccc3C2)CCC1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-11-14(6-7-18(20)22)10-19-9-8-16-15(12-19)4-3-5-17(16)21/h3-5,13-14,21H,6-12H2,1-2H3
InChIKeyHGGVJBFRLUURJU-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.40
Rot. Bonds3

About 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one

5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one (PubChem CID 138808811) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one
PubChem CID138808811
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2CCc3c(O)cccc3C2)CCC1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-11-14(6-7-18(20)22)10-19-9-8-16-15(12-19)4-3-5-17(16)21/h3-5,13-14,21H,6-12H2,1-2H3
InChIKeyHGGVJBFRLUURJU-UHFFFAOYSA-N
XLogP2.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one (CID 138808811) is 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CC(CN2CCc3c(O)cccc3C2)CCC1=O.
What is the InChIKey of 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is HGGVJBFRLUURJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)20-11-14(6-7-18(20)22)10-19-9-8-16-15(12-19)4-3-5-17(16)21/h3-5,13-14,21H,6-12H2,1-2H3.
What are the key properties of 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one?
5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 138808811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).