2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid

C24H25N3O3 — CID 126618882

IUPAC2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid
SMILESCC(CN1CCc2cc(-c3ccc(OCc4ccccc4)cc3)nnc2C1)C(=O)O
InChIInChI=1S/C24H25N3O3/c1-17(24(28)29)14-27-12-11-20-13-22(25-26-23(20)15-27)19-7-9-21(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,13,17H,11-12,14-16H2,1H3,(H,28,29)
InChIKeyLOWNFBKOMQCQJM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.80
Rot. Bonds7

About 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid

2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid (PubChem CID 126618882) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid
PubChem CID126618882
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid
SMILESCC(CN1CCc2cc(-c3ccc(OCc4ccccc4)cc3)nnc2C1)C(=O)O
InChIInChI=1S/C24H25N3O3/c1-17(24(28)29)14-27-12-11-20-13-22(25-26-23(20)15-27)19-7-9-21(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,13,17H,11-12,14-16H2,1H3,(H,28,29)
InChIKeyLOWNFBKOMQCQJM-UHFFFAOYSA-N
XLogP3.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid (CID 126618882) is 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid is CC(CN1CCc2cc(-c3ccc(OCc4ccccc4)cc3)nnc2C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid?
The InChIKey is LOWNFBKOMQCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17(24(28)29)14-27-12-11-20-13-22(25-26-23(20)15-27)19-7-9-21(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,13,17H,11-12,14-16H2,1H3,(H,28,29).
What are the key properties of 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid?
2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-phenylmethoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]propanoic acid is sourced from PubChem (CID 126618882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).