5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one

C20H21N5O — CID 146757152

IUPAC5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
SMILESCc1c(N2Cc3cccc(CNCc4ccncc4)c3C2)cn[nH]c1=O
InChIInChI=1S/C20H21N5O/c1-14-19(11-23-24-20(14)26)25-12-17-4-2-3-16(18(17)13-25)10-22-9-15-5-7-21-8-6-15/h2-8,11,22H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyROPPSPJUQFAURA-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.28
Rot. Bonds5

About 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one

5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one (PubChem CID 146757152) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
PubChem CID146757152
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
SMILESCc1c(N2Cc3cccc(CNCc4ccncc4)c3C2)cn[nH]c1=O
InChIInChI=1S/C20H21N5O/c1-14-19(11-23-24-20(14)26)25-12-17-4-2-3-16(18(17)13-25)10-22-9-15-5-7-21-8-6-15/h2-8,11,22H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyROPPSPJUQFAURA-UHFFFAOYSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one (CID 146757152) is 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one is Cc1c(N2Cc3cccc(CNCc4ccncc4)c3C2)cn[nH]c1=O.
What is the InChIKey of 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one?
The InChIKey is ROPPSPJUQFAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-19(11-23-24-20(14)26)25-12-17-4-2-3-16(18(17)13-25)10-22-9-15-5-7-21-8-6-15/h2-8,11,22H,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one?
5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one has a molecular weight of 347.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 146757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).