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

C17H23BrN2O — CID 11915088

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[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)/t14-,16+/m0/s1
InChIKeyKBULQBFCVZUFBT-GOEBONIOSA-N
MW351.29 g/mol
LogP3.44
Rot. Bonds3

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide (PubChem CID 11915088) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
PubChem CID11915088
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[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)/t14-,16+/m0/s1
InChIKeyKBULQBFCVZUFBT-GOEBONIOSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71825601
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71755148
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
CID 7767929
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide
CID 125434428
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 123132625
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 122714860
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-bromoindol-1-yl)acetamide
CID 42506818

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide (CID 11915088) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(Br)c1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide?
The InChIKey is KBULQBFCVZUFBT-GOEBONIOSA-N. 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)/t14-,16+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide has a molecular weight of 351.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide is sourced from PubChem (CID 11915088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).