N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide

C17H24BrN2O+ — CID 7767929

IUPACN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
SMILESO=C(NC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O/c18-15-7-3-5-13(11-15)17(21)19-12-14-6-4-10-20-9-2-1-8-16(14)20/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2,(H,19,21)/p+1/t14-,16+/m1/s1
InChIKeyKBULQBFCVZUFBT-ZBFHGGJFSA-O
MW352.30 g/mol
LogP2.03
Rot. Bonds3

About N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide

N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide (PubChem CID 7767929) has the molecular formula C17H24BrN2O+ and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
PubChem CID7767929
Molecular FormulaC17H24BrN2O+
Molecular Weight352.30 g/mol
Exact Mass351.11
IUPAC NameN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
SMILESO=C(NC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O/c18-15-7-3-5-13(11-15)17(21)19-12-14-6-4-10-20-9-2-1-8-16(14)20/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2,(H,19,21)/p+1/t14-,16+/m1/s1
InChIKeyKBULQBFCVZUFBT-ZBFHGGJFSA-O
XLogP2.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide with MolForge

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Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
CID 7120208
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
CID 11898479
N-(1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-ylmethyl)acetamide
CID 5014737
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
CID 114317430
3-bromo-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103798593
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide?
The IUPAC name of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide (CID 7767929) is N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide.
What is the SMILES notation for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide?
The canonical SMILES for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide is O=C(NC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1cccc(Br)c1.
What is the InChIKey of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide?
The InChIKey is KBULQBFCVZUFBT-ZBFHGGJFSA-O. The full InChI is InChI=1S/C17H23BrN2O/c18-15-7-3-5-13(11-15)17(21)19-12-14-6-4-10-20-9-2-1-8-16(14)20/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2,(H,19,21)/p+1/t14-,16+/m1/s1.
What are the key properties of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide?
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide has a molecular weight of 352.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide is sourced from PubChem (CID 7767929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).