1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid

C19H26N2O4 — CID 68867795

IUPAC1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CC(O)CC2NCCc3ccccc32)CC1
InChIInChI=1S/C19H26N2O4/c22-15(11-17-16-4-2-1-3-13(16)5-8-20-17)12-18(23)21-9-6-14(7-10-21)19(24)25/h1-4,14-15,17,20,22H,5-12H2,(H,24,25)
InChIKeyYIXIIORLWSHSDH-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.34
Rot. Bonds5

About 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid

1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid (PubChem CID 68867795) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid
PubChem CID68867795
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CC(O)CC2NCCc3ccccc32)CC1
InChIInChI=1S/C19H26N2O4/c22-15(11-17-16-4-2-1-3-13(16)5-8-20-17)12-18(23)21-9-6-14(7-10-21)19(24)25/h1-4,14-15,17,20,22H,5-12H2,(H,24,25)
InChIKeyYIXIIORLWSHSDH-UHFFFAOYSA-N
XLogP1.34
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid (CID 68867795) is 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CC(O)CC2NCCc3ccccc32)CC1.
What is the InChIKey of 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid?
The InChIKey is YIXIIORLWSHSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-15(11-17-16-4-2-1-3-13(16)5-8-20-17)12-18(23)21-9-6-14(7-10-21)19(24)25/h1-4,14-15,17,20,22H,5-12H2,(H,24,25).
What are the key properties of 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid?
1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68867795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).