6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C25H29N3O6 — CID 146589200

About 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 146589200) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 146589200
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COc1cc2c(cc1-c1cnn(CCC(O)O)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C25H29N3O6/c1-25(2,3)22-8-14-7-17(15-11-26-27(12-15)6-5-23(30)31)21(34-4)9-16(14)19-10-20(29)18(24(32)33)13-28(19)22/h7,9-13,22-23,30-31H,5-6,8H2,1-4H3,(H,32,33)
• InChIKey: LHRPEANHJUTCIW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 146589200) is 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1-c1cnn(CCC(O)O)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is LHRPEANHJUTCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)22-8-14-7-17(15-11-26-27(12-15)6-5-23(30)31)21(34-4)9-16(14)19-10-20(29)18(24(32)33)13-28(19)22/h7,9-13,22-23,30-31H,5-6,8H2,1-4H3,(H,32,33).

What are the key properties of 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146589200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).