[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C19H22N2O2S — CID 110108611

IUPAC[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C19H22N2O2S/c1-13-6-7-18(24-13)19(23)21-11-16(17(22)12-21)20-9-8-14-4-2-3-5-15(14)10-20/h2-7,16-17,22H,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyDVIKXRGBHKQMTG-IAGOWNOFSA-N
MW342.46 g/mol
LogP2.30
Rot. Bonds2

About [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 110108611) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID110108611
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C19H22N2O2S/c1-13-6-7-18(24-13)19(23)21-11-16(17(22)12-21)20-9-8-14-4-2-3-5-15(14)10-20/h2-7,16-17,22H,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyDVIKXRGBHKQMTG-IAGOWNOFSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110108612
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108615
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110108608
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 133125471
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 176799655
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121017119
1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 110108611) is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)s1.
What is the InChIKey of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is DVIKXRGBHKQMTG-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-6-7-18(24-13)19(23)21-11-16(17(22)12-21)20-9-8-14-4-2-3-5-15(14)10-20/h2-7,16-17,22H,8-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 342.46 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110108611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).