1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

C21H26ClNO4 — CID 118514396

About 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 118514396) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 118514396
• Molecular Formula: C21H26ClNO4
• Molecular Weight: 391.90 g/mol
• Exact Mass: 391.16
• IUPAC Name: 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: CCC1Cc2cc(OCCCOC)c(OC)cc2-c2c(CCl)c(=O)ccn21
• InChI: InChI=1S/C21H26ClNO4/c1-4-15-10-14-11-20(27-9-5-8-25-2)19(26-3)12-16(14)21-17(13-22)18(24)6-7-23(15)21/h6-7,11-12,15H,4-5,8-10,13H2,1-3H3
• InChIKey: BLPSGUOIXRIROA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.90
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 118514396) is 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is CCC1Cc2cc(OCCCOC)c(OC)cc2-c2c(CCl)c(=O)ccn21.

What is the InChIKey of 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is BLPSGUOIXRIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-4-15-10-14-11-20(27-9-5-8-25-2)19(26-3)12-16(14)21-17(13-22)18(24)6-7-23(15)21/h6-7,11-12,15H,4-5,8-10,13H2,1-3H3.

What are the key properties of 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?

1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 391.90 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-6-ethyl-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 118514396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).