6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one

C23H23N5O — CID 166126516

IUPAC6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1cc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)ccn1
InChIInChI=1S/C23H23N5O/c1-15-12-20(8-9-24-15)28-23(29)22-17(3)27(16(2)21(22)14-25-28)19-7-4-6-18(13-19)26-10-5-11-26/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyYQVQBUPMGUPBNP-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.71
Rot. Bonds3

About 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one

6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 166126516) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID166126516
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1cc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)ccn1
InChIInChI=1S/C23H23N5O/c1-15-12-20(8-9-24-15)28-23(29)22-17(3)27(16(2)21(22)14-25-28)19-7-4-6-18(13-19)26-10-5-11-26/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyYQVQBUPMGUPBNP-UHFFFAOYSA-N
XLogP3.71
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one (CID 166126516) is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one is Cc1cc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)ccn1.
What is the InChIKey of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is YQVQBUPMGUPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-12-20(8-9-24-15)28-23(29)22-17(3)27(16(2)21(22)14-25-28)19-7-4-6-18(13-19)26-10-5-11-26/h4,6-9,12-14H,5,10-11H2,1-3H3.
What are the key properties of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 385.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 166126516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).