N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide

C17H23BrN2O2 — CID 505957

IUPACN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide
SMILESC[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Br)ccc3O)CCN21
InChIInChI=1S/C17H23BrN2O2/c1-11-3-2-4-14-10-13(7-8-20(11)14)19-17(22)15-9-12(18)5-6-16(15)21/h5-6,9,11,13-14,21H,2-4,7-8,10H2,1H3,(H,19,22)/t11-,13+,14-/m1/s1
InChIKeyXKZGMYIAKDKOSP-KWCYVHTRSA-N
MW367.29 g/mol
LogP3.29
Rot. Bonds2

About N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide (PubChem CID 505957) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide
PubChem CID505957
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC NameN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide
SMILESC[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Br)ccc3O)CCN21
InChIInChI=1S/C17H23BrN2O2/c1-11-3-2-4-14-10-13(7-8-20(11)14)19-17(22)15-9-12(18)5-6-16(15)21/h5-6,9,11,13-14,21H,2-4,7-8,10H2,1H3,(H,19,22)/t11-,13+,14-/m1/s1
InChIKeyXKZGMYIAKDKOSP-KWCYVHTRSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide with MolForge

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Related Compounds

N-((1R)-1-(4-bromophenyl)ethyl)-5-fluoro-2-hydroxybenzamide
CID 5496910
5-Bromo-N-[3-(dimethylamino)propyl]-2-hydroxybenzamide
CID 547207
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143
Benzamide, 5-bromo-N-ethyl-2-hydroxy-3-methyl-
CID 38709
5-(5-bromo-2-hydroxybenzoyl)-N,1-bis(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 3519418
N,1-dibenzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carboxamide
CID 3878772
Benzamide, 5-bromo-N-butyl-2-hydroxy-3-methyl-
CID 38710
Benzamide, 5-bromo-2-hydroxy-3-methyl-N-(1-methylethyl)-
CID 42813
Benzamide, 5-bromo-N-cyclopropyl-2-hydroxy-3-methyl-
CID 42814
Benzamide, 5-bromo-2-hydroxy-3-methyl-N-(2-methylpropyl)-
CID 38711
3,5-dibromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-hydroxybenzamide
CID 2484940
8-[(5-Bromo-2-hydroxybenzoyl)amino]octanoic acid
CID 11646591

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide?
The IUPAC name of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide (CID 505957) is N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide is C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Br)ccc3O)CCN21.
What is the InChIKey of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide?
The InChIKey is XKZGMYIAKDKOSP-KWCYVHTRSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-11-3-2-4-14-10-13(7-8-20(11)14)19-17(22)15-9-12(18)5-6-16(15)21/h5-6,9,11,13-14,21H,2-4,7-8,10H2,1H3,(H,19,22)/t11-,13+,14-/m1/s1.
What are the key properties of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide?
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide has a molecular weight of 367.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide is sourced from PubChem (CID 505957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).