[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone

C15H16N2O4 — CID 167823472

IUPAC[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
SMILESO=C(c1ncc2ccccc2c1O)N1CCC(O)(CO)C1
InChIInChI=1S/C15H16N2O4/c18-9-15(21)5-6-17(8-15)14(20)12-13(19)11-4-2-1-3-10(11)7-16-12/h1-4,7,18-19,21H,5-6,8-9H2
InChIKeyABKVRPXPMIWQAI-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.51
Rot. Bonds2

About [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone

[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone (PubChem CID 167823472) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
PubChem CID167823472
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
SMILESO=C(c1ncc2ccccc2c1O)N1CCC(O)(CO)C1
InChIInChI=1S/C15H16N2O4/c18-9-15(21)5-6-17(8-15)14(20)12-13(19)11-4-2-1-3-10(11)7-16-12/h1-4,7,18-19,21H,5-6,8-9H2
InChIKeyABKVRPXPMIWQAI-UHFFFAOYSA-N
XLogP0.51
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The IUPAC name of [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone (CID 167823472) is [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone is O=C(c1ncc2ccccc2c1O)N1CCC(O)(CO)C1.
What is the InChIKey of [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
The InChIKey is ABKVRPXPMIWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-9-15(21)5-6-17(8-15)14(20)12-13(19)11-4-2-1-3-10(11)7-16-12/h1-4,7,18-19,21H,5-6,8-9H2.
What are the key properties of [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone?
[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone has a molecular weight of 288.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 167823472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).