[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone

C18H20N2O2S — CID 110108615

IUPAC[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H20N2O2S/c21-17-11-20(18(22)15-6-8-23-12-15)10-16(17)19-7-5-13-3-1-2-4-14(13)9-19/h1-4,6,8,12,16-17,21H,5,7,9-11H2/t16-,17-/m1/s1
InChIKeyBPJNQPARKOBCRZ-IAGOWNOFSA-N
MW328.44 g/mol
LogP1.99
Rot. Bonds2

About [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 110108615) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID110108615
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H20N2O2S/c21-17-11-20(18(22)15-6-8-23-12-15)10-16(17)19-7-5-13-3-1-2-4-14(13)9-19/h1-4,6,8,12,16-17,21H,5,7,9-11H2/t16-,17-/m1/s1
InChIKeyBPJNQPARKOBCRZ-IAGOWNOFSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.99
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]-(5-methylthiophen-2-yl)methanone
CID 110108611
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110108608
[(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]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 176799603
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 23039550
1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 176799678
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 176799648

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 110108615) is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BPJNQPARKOBCRZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17-11-20(18(22)15-6-8-23-12-15)10-16(17)19-7-5-13-3-1-2-4-14(13)9-19/h1-4,6,8,12,16-17,21H,5,7,9-11H2/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 328.44 g/mol, XLogP of 1.99, 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 110108615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).