(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone

C14H14N2O3 — CID 106671738

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC(O)C(O)C1
InChIInChI=1S/C14H14N2O3/c17-11-7-16(8-12(11)18)14(19)13-10-4-2-1-3-9(10)5-6-15-13/h1-6,11-12,17-18H,7-8H2
InChIKeyIQYLNBAMLJGXRH-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.41
Rot. Bonds1

About (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone

(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone (PubChem CID 106671738) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
PubChem CID106671738
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC(O)C(O)C1
InChIInChI=1S/C14H14N2O3/c17-11-7-16(8-12(11)18)14(19)13-10-4-2-1-3-9(10)5-6-15-13/h1-6,11-12,17-18H,7-8H2
InChIKeyIQYLNBAMLJGXRH-UHFFFAOYSA-N
XLogP0.41
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
CID 129325415
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
CID 116680853
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
CID 110121460
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
isoquinolin-1-yl-[(2R)-2-pyridin-4-ylmorpholin-4-yl]methanone
CID 124957778
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 97205943
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone (CID 106671738) is (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone?
The InChIKey is IQYLNBAMLJGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-11-7-16(8-12(11)18)14(19)13-10-4-2-1-3-9(10)5-6-15-13/h1-6,11-12,17-18H,7-8H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone?
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone has a molecular weight of 258.28 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone is sourced from PubChem (CID 106671738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).