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

C15H20N2O2 — CID 43620518

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C15H20N2O2/c18-15(19)14-9-13(5-7-16-14)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12H,1-4,6,8,10H2,(H,18,19)
InChIKeyLNGWDISBOWYZMT-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.80
Rot. Bonds2

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid (PubChem CID 43620518) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
PubChem CID43620518
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3CCCCC3C2)ccn1
InChIInChI=1S/C15H20N2O2/c18-15(19)14-9-13(5-7-16-14)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12H,1-4,6,8,10H2,(H,18,19)
InChIKeyLNGWDISBOWYZMT-UHFFFAOYSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838
4-(3-phenylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 62131776
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pyridine-2-carboxylic acid
CID 102726689
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 112625915
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-yl-2-pyridinyl)methanone
CID 9489775
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-2-carboxylic acid
CID 66371853
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
CID 80569253
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]propan-1-amine
CID 62281573
1-(2-carbamoyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 43517519
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
(3R)-1-(2-chloro-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 129353758

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid (CID 43620518) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(N2CCC3CCCCC3C2)ccn1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid?
The InChIKey is LNGWDISBOWYZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)14-9-13(5-7-16-14)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12H,1-4,6,8,10H2,(H,18,19).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 43620518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).