1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C26H29N3O3 — CID 71069754

IUPAC1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCCC4)ccc3C)c(=O)c3c2CCC3)c1
InChIInChI=1S/C26H29N3O3/c1-17-9-10-19(28-11-4-5-12-28)15-24(17)29-26(30)23-8-6-7-22(23)25(27-29)18-13-20(31-2)16-21(14-18)32-3/h9-10,13-16H,4-8,11-12H2,1-3H3
InChIKeySZCFDTVOMKGXNA-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.31
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 71069754) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID71069754
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCCC4)ccc3C)c(=O)c3c2CCC3)c1
InChIInChI=1S/C26H29N3O3/c1-17-9-10-19(28-11-4-5-12-28)15-24(17)29-26(30)23-8-6-7-22(23)25(27-29)18-13-20(31-2)16-21(14-18)32-3/h9-10,13-16H,4-8,11-12H2,1-3H3
InChIKeySZCFDTVOMKGXNA-UHFFFAOYSA-N
XLogP4.31
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 71069754) is 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(N4CCCC4)ccc3C)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is SZCFDTVOMKGXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-9-10-19(28-11-4-5-12-28)15-24(17)29-26(30)23-8-6-7-22(23)25(27-29)18-13-20(31-2)16-21(14-18)32-3/h9-10,13-16H,4-8,11-12H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 431.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(2-methyl-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 71069754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).