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

C₄₇H₄₅ClN₂O₇ — CID 161345212

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

4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 161345212) has the molecular formula C₄₇H₄₅ClN₂O₇ and a molecular weight of 785.34 g/mol. Its IUPAC name is 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 161345212
• Molecular Formula: C₄₇H₄₅ClN₂O₇
• Molecular Weight: 785.34 g/mol
• Exact Mass: 784.29
• IUPAC Name: 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: Cc1c2n(c(Cl)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2
• InChI: InChI=1S/C26H27NO5.C21H18ClNO2/c1-18-24(28)14-25(32-17-22-16-29-11-12-30-22)27-10-9-20-13-21(7-8-23(20)26(18)27)31-15-19-5-3-2-4-6-19;1-14-19(24)12-20(22)23-10-9-16-11-17(7-8-18(16)21(14)23)25-13-15-5-3-2-4-6-15/h2-8,13-14,22H,9-12,15-17H2,1H3;2-8,11-12H,9-10,13H2,1H3/t22-;/m0./s1
• InChIKey: VNEVZOFSFQOFIM-FTBISJDPSA-N
• XLogP: 8.37
• TPSA: 90.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.34
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one (CID 161345212) is 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one.

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

The canonical SMILES for 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(Cl)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.

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

The InChIKey is VNEVZOFSFQOFIM-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27NO5.C21H18ClNO2/c1-18-24(28)14-25(32-17-22-16-29-11-12-30-22)27-10-9-20-13-21(7-8-23(20)26(18)27)31-15-19-5-3-2-4-6-19;1-14-19(24)12-20(22)23-10-9-16-11-17(7-8-18(16)21(14)23)25-13-15-5-3-2-4-6-15/h2-8,13-14,22H,9-12,15-17H2,1H3;2-8,11-12H,9-10,13H2,1H3/t22-;/m0./s1.

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

4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 785.34 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 161345212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161345212 — identifiers, structure, computed properties (public domain)

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