N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide

C16H22N2O — CID 14107038

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H22N2O/c1-12(19)17(2)14-8-10-18-9-7-13-5-3-4-6-15(13)16(18)11-14/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyRFXOKPFFEQPEQK-ZBFHGGJFSA-N
MW258.37 g/mol
LogP2.23
Rot. Bonds1

About N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide (PubChem CID 14107038) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
PubChem CID14107038
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H22N2O/c1-12(19)17(2)14-8-10-18-9-7-13-5-3-4-6-15(13)16(18)11-14/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyRFXOKPFFEQPEQK-ZBFHGGJFSA-N
XLogP2.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide (CID 14107038) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide?
The InChIKey is RFXOKPFFEQPEQK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(19)17(2)14-8-10-18-9-7-13-5-3-4-6-15(13)16(18)11-14/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide has a molecular weight of 258.37 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide is sourced from PubChem (CID 14107038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).