[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C14H18N2O3 — CID 107220658

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H18N2O3/c17-12-7-16(8-13(12)18)14(19)11-5-9-3-1-2-4-10(9)6-15-11/h1-4,11-13,15,17-18H,5-8H2/t11?,12-,13+
InChIKeyDDLAXWLKVFOCDT-YHWZYXNKSA-N
MW262.31 g/mol
LogP-0.74
Rot. Bonds1

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 107220658) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID107220658
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H18N2O3/c17-12-7-16(8-13(12)18)14(19)11-5-9-3-1-2-4-10(9)6-15-11/h1-4,11-13,15,17-18H,5-8H2/t11?,12-,13+
InChIKeyDDLAXWLKVFOCDT-YHWZYXNKSA-N
XLogP-0.74
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 104958576
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
[3-(dimethylamino)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 63166926
[(2S)-2,3-dihydro-1H-indol-2-yl]-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220795

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 107220658) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is DDLAXWLKVFOCDT-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-12-7-16(8-13(12)18)14(19)11-5-9-3-1-2-4-10(9)6-15-11/h1-4,11-13,15,17-18H,5-8H2/t11?,12-,13+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of -0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 107220658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).