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

C23H23N5O2 — CID 170983373

IUPAC6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCOc1ccnc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)c1
InChIInChI=1S/C23H23N5O2/c1-15-20-14-25-28(21-13-19(30-3)8-9-24-21)23(29)22(20)16(2)27(15)18-7-4-6-17(12-18)26-10-5-11-26/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyDEESEVMIXMEYHY-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.41
Rot. Bonds4

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

6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 170983373) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID170983373
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCOc1ccnc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)c1
InChIInChI=1S/C23H23N5O2/c1-15-20-14-25-28(21-13-19(30-3)8-9-24-21)23(29)22(20)16(2)27(15)18-7-4-6-17(12-18)26-10-5-11-26/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyDEESEVMIXMEYHY-UHFFFAOYSA-N
XLogP3.41
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (CID 170983373) is 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is COc1ccnc(-n2ncc3c(C)n(-c4cccc(N5CCC5)c4)c(C)c3c2=O)c1.
What is the InChIKey of 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is DEESEVMIXMEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-20-14-25-28(21-13-19(30-3)8-9-24-21)23(29)22(20)16(2)27(15)18-7-4-6-17(12-18)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]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 401.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 170983373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).