N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide

C24H29Cl3N2O2 — CID 7000863

About N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide

N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide (PubChem CID 7000863) has the molecular formula C24H29Cl3N2O2 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
• PubChem CID: 7000863
• Molecular Formula: C24H29Cl3N2O2
• Molecular Weight: 483.87 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
• SMILES: O=C(Cc1cccc2ccccc12)N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl
• InChI: InChI=1S/C24H29Cl3N2O2/c25-24(26,27)23(31-16-19-10-6-14-29-13-4-3-12-21(19)29)28-22(30)15-18-9-5-8-17-7-1-2-11-20(17)18/h1-2,5,7-9,11,19,21,23H,3-4,6,10,12-16H2,(H,28,30)/t19-,21+,23-/m1/s1
• InChIKey: QEHNLADBQYXELH-UNWVZKJWSA-N
• XLogP: 5.48
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?

The IUPAC name of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide (CID 7000863) is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide.

What is the SMILES notation for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?

The canonical SMILES for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?

The InChIKey is QEHNLADBQYXELH-UNWVZKJWSA-N. The full InChI is InChI=1S/C24H29Cl3N2O2/c25-24(26,27)23(31-16-19-10-6-14-29-13-4-3-12-21(19)29)28-22(30)15-18-9-5-8-17-7-1-2-11-20(17)18/h1-2,5,7-9,11,19,21,23H,3-4,6,10,12-16H2,(H,28,30)/t19-,21+,23-/m1/s1.

What are the key properties of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?

N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide has a molecular weight of 483.87 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 7000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).