4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid

C15H19BrN2O2 — CID 174157489

IUPAC4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCc3cc(Br)ccc3C2)CC1
InChIInChI=1S/C15H19BrN2O2/c16-13-2-1-12-10-18(6-3-11(12)9-13)14-4-7-17(8-5-14)15(19)20/h1-2,9,14H,3-8,10H2,(H,19,20)
InChIKeyYRRYUXIXKNZQPU-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.95
Rot. Bonds1

About 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid

4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid (PubChem CID 174157489) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
PubChem CID174157489
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCc3cc(Br)ccc3C2)CC1
InChIInChI=1S/C15H19BrN2O2/c16-13-2-1-12-10-18(6-3-11(12)9-13)14-4-7-17(8-5-14)15(19)20/h1-2,9,14H,3-8,10H2,(H,19,20)
InChIKeyYRRYUXIXKNZQPU-UHFFFAOYSA-N
XLogP2.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
CID 84711609
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
CID 170561008
4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
CID 68728547
7-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 58277899
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
4-(6-bromoindazol-2-yl)piperidine-1-carboxylic acid
CID 170350484
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid (CID 174157489) is 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CCc3cc(Br)ccc3C2)CC1.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The InChIKey is YRRYUXIXKNZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-13-2-1-12-10-18(6-3-11(12)9-13)14-4-7-17(8-5-14)15(19)20/h1-2,9,14H,3-8,10H2,(H,19,20).
What are the key properties of 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid has a molecular weight of 339.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174157489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).