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

C16H21BrN2O2 — CID 82787750

IUPAC3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3ccc(C(=O)O)cc3Br)CCC21
InChIInChI=1S/C16H21BrN2O2/c1-18-7-2-3-12-10-19(8-6-14(12)18)15-5-4-11(16(20)21)9-13(15)17/h4-5,9,12,14H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyLBRNTMUQCHSTNU-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.07
Rot. Bonds2

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

3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (PubChem CID 82787750) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
PubChem CID82787750
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
SMILESCN1CCCC2CN(c3ccc(C(=O)O)cc3Br)CCC21
InChIInChI=1S/C16H21BrN2O2/c1-18-7-2-3-12-10-19(8-6-14(12)18)15-5-4-11(16(20)21)9-13(15)17/h4-5,9,12,14H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyLBRNTMUQCHSTNU-UHFFFAOYSA-N
XLogP3.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
4-amino-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 81199317
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199525
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
CID 81199227
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid (CID 82787750) is 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is CN1CCCC2CN(c3ccc(C(=O)O)cc3Br)CCC21.
What is the InChIKey of 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
The InChIKey is LBRNTMUQCHSTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-18-7-2-3-12-10-19(8-6-14(12)18)15-5-4-11(16(20)21)9-13(15)17/h4-5,9,12,14H,2-3,6-8,10H2,1H3,(H,20,21).
What are the key properties of 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid?
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid has a molecular weight of 353.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid is sourced from PubChem (CID 82787750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).