(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one

C21H22N2O2 — CID 97248620

IUPAC(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)N1
InChIInChI=1S/C21H22N2O2/c24-20-11-10-18(22-20)21(25)23-13-12-16-8-4-5-9-17(16)19(23)14-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,22,24)/t18-,19+/m0/s1
InChIKeyWQWKTMKEJITPDR-RBUKOAKNSA-N
MW334.42 g/mol
LogP2.63
Rot. Bonds3

About (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one

(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one (PubChem CID 97248620) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
PubChem CID97248620
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)N1
InChIInChI=1S/C21H22N2O2/c24-20-11-10-18(22-20)21(25)23-13-12-16-8-4-5-9-17(16)19(23)14-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,22,24)/t18-,19+/m0/s1
InChIKeyWQWKTMKEJITPDR-RBUKOAKNSA-N
XLogP2.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
(5R)-5-[(2S)-2-benzylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95351095
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
CID 97245302
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
CID 97248519
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 124621445
8-(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166190863
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one (CID 97248620) is (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one is O=C1CC[C@@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)N1.
What is the InChIKey of (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one?
The InChIKey is WQWKTMKEJITPDR-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-11-10-18(22-20)21(25)23-13-12-16-8-4-5-9-17(16)19(23)14-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one?
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97248620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).