1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid

C15H16N2O3 — CID 106767710

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
SMILESCC1(O)CCN(c2ncc(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C15H16N2O3/c1-15(20)6-7-17(9-15)13-11-5-3-2-4-10(11)12(8-16-13)14(18)19/h2-5,8,20H,6-7,9H2,1H3,(H,18,19)
InChIKeyWIQXPLDNIAQNAE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds2

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid

1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106767710) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106767710
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
SMILESCC1(O)CCN(c2ncc(C(=O)O)c3ccccc23)C1
InChIInChI=1S/C15H16N2O3/c1-15(20)6-7-17(9-15)13-11-5-3-2-4-10(11)12(8-16-13)14(18)19/h2-5,8,20H,6-7,9H2,1H3,(H,18,19)
InChIKeyWIQXPLDNIAQNAE-UHFFFAOYSA-N
XLogP1.89
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid (CID 106767710) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid is CC1(O)CCN(c2ncc(C(=O)O)c3ccccc23)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is WIQXPLDNIAQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(20)6-7-17(9-15)13-11-5-3-2-4-10(11)12(8-16-13)14(18)19/h2-5,8,20H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).