9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C20H22ClNO5 — CID 170067506

About 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 170067506) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 170067506
• Molecular Formula: C20H22ClNO5
• Molecular Weight: 391.85 g/mol
• Exact Mass: 391.12
• IUPAC Name: 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCCl)ccc1-2
• InChI: InChI=1S/C20H22ClNO5/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)22-5-4-14-8-15(27-12-21)2-3-17(14)20(13)22/h2-3,8-9,16H,4-7,10-12H2,1H3/t16-/m0/s1
• InChIKey: NTUFDTOFPQBOOY-INIZCTEOSA-N
• XLogP: 2.75
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.85
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 170067506) is 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCCl)ccc1-2.

What is the InChIKey of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is NTUFDTOFPQBOOY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)22-5-4-14-8-15(27-12-21)2-3-17(14)20(13)22/h2-3,8-9,16H,4-7,10-12H2,1H3/t16-/m0/s1.

What are the key properties of 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 391.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 170067506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).