10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C25H31ClN2O7 — CID 135296924

About 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 135296924) has the molecular formula C25H31ClN2O7 and a molecular weight of 506.98 g/mol. Its IUPAC name is 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
• PubChem CID: 135296924
• Molecular Formula: C25H31ClN2O7
• Molecular Weight: 506.98 g/mol
• Exact Mass: 506.18
• IUPAC Name: 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
• SMILES: CCC1(N2Cc3cc(OCCCOC)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn32)COC(C)(C)OC1
• InChI: InChI=1S/C25H31ClN2O7/c1-5-25(14-34-24(2,3)35-15-25)28-12-16-9-22(33-8-6-7-32-4)19(26)10-17(16)20-11-21(29)18(23(30)31)13-27(20)28/h9-11,13H,5-8,12,14-15H2,1-4H3,(H,30,31)
• InChIKey: WXEGIYLSAQMSKJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.98
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The IUPAC name of 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 135296924) is 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

What is the SMILES notation for 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The canonical SMILES for 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is CCC1(N2Cc3cc(OCCCOC)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn32)COC(C)(C)OC1.

What is the InChIKey of 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The InChIKey is WXEGIYLSAQMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O7/c1-5-25(14-34-24(2,3)35-15-25)28-12-16-9-22(33-8-6-7-32-4)19(26)10-17(16)20-11-21(29)18(23(30)31)13-27(20)28/h9-11,13H,5-8,12,14-15H2,1-4H3,(H,30,31).

What are the key properties of 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 506.98 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 135296924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).