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

C16H23N3O2 — CID 81199834

IUPAC2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3ccc(N)c(C(=O)O)c3)CCC21
InChIInChI=1S/C16H23N3O2/c1-18-7-2-3-11-10-19(8-6-15(11)18)12-4-5-14(17)13(9-12)16(20)21/h4-5,9,11,15H,2-3,6-8,10,17H2,1H3,(H,20,21)
InChIKeyHNTQLJCTTMNBPT-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds2

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

2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (PubChem CID 81199834) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
PubChem CID81199834
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3ccc(N)c(C(=O)O)c3)CCC21
InChIInChI=1S/C16H23N3O2/c1-18-7-2-3-11-10-19(8-6-15(11)18)12-4-5-14(17)13(9-12)16(20)21/h4-5,9,11,15H,2-3,6-8,10,17H2,1H3,(H,20,21)
InChIKeyHNTQLJCTTMNBPT-UHFFFAOYSA-N
XLogP1.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 81199317
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 115935384
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
CID 81200282
5-amino-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
CID 81448030
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692
1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81198752
(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
CID 81199998
(1R)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
CID 81199057
1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81199647
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The IUPAC name of 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (CID 81199834) is 2-amino-5-(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-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is CN1CCCC2CN(c3ccc(N)c(C(=O)O)c3)CCC21.
What is the InChIKey of 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The InChIKey is HNTQLJCTTMNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-7-2-3-11-10-19(8-6-15(11)18)12-4-5-14(17)13(9-12)16(20)21/h4-5,9,11,15H,2-3,6-8,10,17H2,1H3,(H,20,21).
What are the key properties of 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is sourced from PubChem (CID 81199834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).