2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone

C35H42N4O4 — CID 90835909

About 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90835909) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 90835909
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: COc1ccc2c(c1OCC(=O)N1CCN(C)CC1)CCN1CC(c3cccc(C)c3)C(NOCc3ccccc3)=C[C@@H]21
• InChI: InChI=1S/C35H42N4O4/c1-25-8-7-11-27(20-25)30-22-39-15-14-29-28(32(39)21-31(30)36-43-23-26-9-5-4-6-10-26)12-13-33(41-3)35(29)42-24-34(40)38-18-16-37(2)17-19-38/h4-13,20-21,30,32,36H,14-19,22-24H2,1-3H3/t30?,32-/m0/s1
• InChIKey: ZIZXXQSSHMHMOJ-AUPVMFHISA-N
• XLogP: 4.46
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 90835909) is 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc2c(c1OCC(=O)N1CCN(C)CC1)CCN1CC(c3cccc(C)c3)C(NOCc3ccccc3)=C[C@@H]21.

What is the InChIKey of 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is ZIZXXQSSHMHMOJ-AUPVMFHISA-N. The full InChI is InChI=1S/C35H42N4O4/c1-25-8-7-11-27(20-25)30-22-39-15-14-29-28(32(39)21-31(30)36-43-23-26-9-5-4-6-10-26)12-13-33(41-3)35(29)42-24-34(40)38-18-16-37(2)17-19-38/h4-13,20-21,30,32,36H,14-19,22-24H2,1-3H3/t30?,32-/m0/s1.

What are the key properties of 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?

2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 582.75 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11bS)-9-methoxy-3-(3-methylphenyl)-2-(phenylmethoxyamino)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-8-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90835909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).