2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid

C15H19ClN2O2 — CID 114919262

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3CCCCC3C2)ncc1Cl
InChIInChI=1S/C15H19ClN2O2/c16-13-8-17-14(7-12(13)15(19)20)18-6-5-10-3-1-2-4-11(10)9-18/h7-8,10-11H,1-6,9H2,(H,19,20)
InChIKeyBEYFEBPIEWGQAK-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.45
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid (PubChem CID 114919262) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid
PubChem CID114919262
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3CCCCC3C2)ncc1Cl
InChIInChI=1S/C15H19ClN2O2/c16-13-8-17-14(7-12(13)15(19)20)18-6-5-10-3-1-2-4-11(10)9-18/h7-8,10-11H,1-6,9H2,(H,19,20)
InChIKeyBEYFEBPIEWGQAK-UHFFFAOYSA-N
XLogP3.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid with MolForge

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Related Compounds

5-chloro-2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 114919590
2-(3-aminopyrrolidin-1-yl)-5-chloropyridine-4-carboxylic acid
CID 114919529
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloropyridine-4-carboxylic acid
CID 114919798
5-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-4-carboxylic acid
CID 114919777
5-chloro-2-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 107227689
5-chloro-2-(4-propan-2-ylazepan-1-yl)pyridine-4-carboxylic acid
CID 114919701
5-chloro-2-(3-ethoxypiperidin-1-yl)pyridine-4-carboxylic acid
CID 114919432
5-chloro-2-[4-(methylcarbamoyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 114919341
5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid
CID 114919776
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
CID 114922388
5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
CID 102889234

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid (CID 114919262) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid is O=C(O)c1cc(N2CCC3CCCCC3C2)ncc1Cl.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid?
The InChIKey is BEYFEBPIEWGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-13-8-17-14(7-12(13)15(19)20)18-6-5-10-3-1-2-4-11(10)9-18/h7-8,10-11H,1-6,9H2,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid has a molecular weight of 294.78 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 114919262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).