2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H18N2O4 — CID 104559284

IUPAC2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)N1CCC(O)C1)C2
InChIInChI=1S/C15H18N2O4/c18-11-4-6-17(9-11)15(21)16-7-5-12-10(8-16)2-1-3-13(12)14(19)20/h1-3,11,18H,4-9H2,(H,19,20)
InChIKeyZQMCQQXWSUHYON-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.93
Rot. Bonds1

About 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559284) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559284
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)N1CCC(O)C1)C2
InChIInChI=1S/C15H18N2O4/c18-11-4-6-17(9-11)15(21)16-7-5-12-10(8-16)2-1-3-13(12)14(19)20/h1-3,11,18H,4-9H2,(H,19,20)
InChIKeyZQMCQQXWSUHYON-UHFFFAOYSA-N
XLogP0.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(thiolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557283
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557339
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
8-[(3R)-3-hydroxypyrrolidine-1-carbonyl]naphthalene-1-carboxylic acid
CID 107214240
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559284) is 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C(=O)N1CCC(O)C1)C2.
What is the InChIKey of 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ZQMCQQXWSUHYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-11-4-6-17(9-11)15(21)16-7-5-12-10(8-16)2-1-3-13(12)14(19)20/h1-3,11,18H,4-9H2,(H,19,20).
What are the key properties of 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).