2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid

C16H21ClN2O2 — CID 81199525

IUPAC2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3cccc(Cl)c3C(=O)O)CCC21
InChIInChI=1S/C16H21ClN2O2/c1-18-8-3-4-11-10-19(9-7-13(11)18)14-6-2-5-12(17)15(14)16(20)21/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,20,21)
InChIKeyVBNSAALCLFHZOG-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.96
Rot. Bonds2

About 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid

2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (PubChem CID 81199525) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
PubChem CID81199525
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3cccc(Cl)c3C(=O)O)CCC21
InChIInChI=1S/C16H21ClN2O2/c1-18-8-3-4-11-10-19(9-7-13(11)18)14-6-2-5-12(17)15(14)16(20)21/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,20,21)
InChIKeyVBNSAALCLFHZOG-UHFFFAOYSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid with MolForge

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Related Compounds

[2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 81198314
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
6-(6-chloropyridazin-3-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199920
2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 61441756
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 115935384
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
4-amino-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 81199317
6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199801
2-[3-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81195884
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The IUPAC name of 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (CID 81199525) is 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The canonical SMILES for 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is CN1CCCC2CN(c3cccc(Cl)c3C(=O)O)CCC21.
What is the InChIKey of 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The InChIKey is VBNSAALCLFHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-18-8-3-4-11-10-19(9-7-13(11)18)14-6-2-5-12(17)15(14)16(20)21/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,20,21).
What are the key properties of 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid has a molecular weight of 308.81 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is sourced from PubChem (CID 81199525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).