9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane

C26H33N3O5 — CID 142624459

About 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane

9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane (PubChem CID 142624459) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane.

Molecular Properties

• Compound Name: 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
• PubChem CID: 142624459
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
• SMILES: CC(C)C.COCCCOc1cc2c(cc1-c1ccnn1C)-c1cc(=O)c(C(=O)O)cn1CC2
• InChI: InChI=1S/C22H23N3O5.C4H10/c1-24-18(4-6-23-24)16-11-15-14(10-21(16)30-9-3-8-29-2)5-7-25-13-17(22(27)28)20(26)12-19(15)25;1-4(2)3/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,27,28);4H,1-3H3
• InChIKey: COVPNLZXSPENPT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane?

The IUPAC name of 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane (CID 142624459) is 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane.

What is the SMILES notation for 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane?

The canonical SMILES for 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane is CC(C)C.COCCCOc1cc2c(cc1-c1ccnn1C)-c1cc(=O)c(C(=O)O)cn1CC2.

What is the InChIKey of 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane?

The InChIKey is COVPNLZXSPENPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.C4H10/c1-24-18(4-6-23-24)16-11-15-14(10-21(16)30-9-3-8-29-2)5-7-25-13-17(22(27)28)20(26)12-19(15)25;1-4(2)3/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,27,28);4H,1-3H3.

What are the key properties of 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane?

9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane has a molecular weight of 467.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane is sourced from PubChem (CID 142624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).