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

C17H24N2O2 — CID 81199224

IUPAC2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
SMILESCN1CCCC2CN(Cc3ccccc3C(=O)O)CCC21
InChIInChI=1S/C17H24N2O2/c1-18-9-4-6-14-12-19(10-8-16(14)18)11-13-5-2-3-7-15(13)17(20)21/h2-3,5,7,14,16H,4,6,8-12H2,1H3,(H,20,21)
InChIKeyLRLMNSDMEHMRDA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.30
Rot. Bonds3

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

2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid (PubChem CID 81199224) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
PubChem CID81199224
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
SMILESCN1CCCC2CN(Cc3ccccc3C(=O)O)CCC21
InChIInChI=1S/C17H24N2O2/c1-18-9-4-6-14-12-19(10-8-16(14)18)11-13-5-2-3-7-15(13)17(20)21/h2-3,5,7,14,16H,4,6,8-12H2,1H3,(H,20,21)
InChIKeyLRLMNSDMEHMRDA-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
CID 81199502
6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-3-carboxylic acid
CID 81198910
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-phenylpropan-2-amine
CID 81199527
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 97089008
2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 72837100
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
CID 81194517

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid?
The IUPAC name of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid (CID 81199224) is 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid is CN1CCCC2CN(Cc3ccccc3C(=O)O)CCC21.
What is the InChIKey of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid?
The InChIKey is LRLMNSDMEHMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-9-4-6-14-12-19(10-8-16(14)18)11-13-5-2-3-7-15(13)17(20)21/h2-3,5,7,14,16H,4,6,8-12H2,1H3,(H,20,21).
What are the key properties of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid?
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid is sourced from PubChem (CID 81199224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).