1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one

C17H22N2O3 — CID 124756894

IUPAC1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1Cc2ccccc2[C@H](O)C1
InChIInChI=1S/C17H22N2O3/c20-15-12-19(11-13-5-1-2-6-14(13)15)17(22)8-4-10-18-9-3-7-16(18)21/h1-2,5-6,15,20H,3-4,7-12H2/t15-/m1/s1
InChIKeyUXHMRRYFSACKMM-OAHLLOKOSA-N
MW302.37 g/mol
LogP1.46
Rot. Bonds4

About 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 124756894) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID124756894
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1Cc2ccccc2[C@H](O)C1
InChIInChI=1S/C17H22N2O3/c20-15-12-19(11-13-5-1-2-6-14(13)15)17(22)8-4-10-18-9-3-7-16(18)21/h1-2,5-6,15,20H,3-4,7-12H2/t15-/m1/s1
InChIKeyUXHMRRYFSACKMM-OAHLLOKOSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyrrolidin-2-one
CID 91838729
1-[4-oxo-4-(3-phenylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 74251567
1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazine-2-carboxylic acid
CID 56702528
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
CID 72867451
1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235907
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111558837
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 95800209
1-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 95726224
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one (CID 124756894) is 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one is O=C1CCCN1CCCC(=O)N1Cc2ccccc2[C@H](O)C1.
What is the InChIKey of 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is UXHMRRYFSACKMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15-12-19(11-13-5-1-2-6-14(13)15)17(22)8-4-10-18-9-3-7-16(18)21/h1-2,5-6,15,20H,3-4,7-12H2/t15-/m1/s1.
What are the key properties of 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 302.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 124756894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).