4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one

C22H20N2O2 — CID 97248519

IUPAC4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cc[nH]c(=O)c1)N1CCc2ccccc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20N2O2/c25-21-15-18(10-12-23-21)22(26)24-13-11-17-8-4-5-9-19(17)20(24)14-16-6-2-1-3-7-16/h1-10,12,15,20H,11,13-14H2,(H,23,25)/t20-/m0/s1
InChIKeyJXHYEXSDFREUCH-FQEVSTJZSA-N
MW344.41 g/mol
LogP3.36
Rot. Bonds3

About 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one

4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one (PubChem CID 97248519) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
PubChem CID97248519
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cc[nH]c(=O)c1)N1CCc2ccccc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H20N2O2/c25-21-15-18(10-12-23-21)22(26)24-13-11-17-8-4-5-9-19(17)20(24)14-16-6-2-1-3-7-16/h1-10,12,15,20H,11,13-14H2,(H,23,25)/t20-/m0/s1
InChIKeyJXHYEXSDFREUCH-FQEVSTJZSA-N
XLogP3.36
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166190863
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-6-yl)methanone
CID 86816395
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
N-[[(1R)-2-benzoyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 1357331
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 124621445
(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]methanone
CID 166190840
N-[1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]furan-3-carboxamide
CID 75469859
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
CID 97245302
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one (CID 97248519) is 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one is O=C(c1cc[nH]c(=O)c1)N1CCc2ccccc2[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one?
The InChIKey is JXHYEXSDFREUCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O2/c25-21-15-18(10-12-23-21)22(26)24-13-11-17-8-4-5-9-19(17)20(24)14-16-6-2-1-3-7-16/h1-10,12,15,20H,11,13-14H2,(H,23,25)/t20-/m0/s1.
What are the key properties of 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one?
4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one has a molecular weight of 344.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 97248519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).