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

C18H23N5O — CID 162002992

IUPAC4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N2Cc3cccc(N4CCCC(N)C4)c3C2)cn[nH]c1=O
InChIInChI=1S/C18H23N5O/c1-12-17(8-20-21-18(12)24)23-9-13-4-2-6-16(15(13)11-23)22-7-3-5-14(19)10-22/h2,4,6,8,14H,3,5,7,9-11,19H2,1H3,(H,21,24)
InChIKeyYSLPLYNCJMNAAS-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.53
Rot. Bonds2

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

4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one (PubChem CID 162002992) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
PubChem CID162002992
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N2Cc3cccc(N4CCCC(N)C4)c3C2)cn[nH]c1=O
InChIInChI=1S/C18H23N5O/c1-12-17(8-20-21-18(12)24)23-9-13-4-2-6-16(15(13)11-23)22-7-3-5-14(19)10-22/h2,4,6,8,14H,3,5,7,9-11,19H2,1H3,(H,21,24)
InChIKeyYSLPLYNCJMNAAS-UHFFFAOYSA-N
XLogP1.53
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 148776849
5-methyl-4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 161260865
4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 160581923
5-methyl-4-[4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 157069642
acetylene;4-(3-aminopyrrolidin-1-yl)-5-methyl-1H-pyridazin-6-one;1-(1-phenylethenyl)pyrrolidine;prop-1-ene
CID 156750111
5-methyl-4-[4-[(pyridin-4-ylmethylamino)methyl]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 146757152
5-methyl-4-(4-pyrimidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 153018537
N-methyl-N-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 161006559
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
1-(2-methyl-3-pyridinyl)piperidin-3-amine
CID 79043598
4-(1,4-dimethyl-1,3-dihydroisoindol-2-yl)-5-methyl-1H-pyridazin-6-one
CID 159329756
5-chloro-4-(4-methoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 146218622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one (CID 162002992) is 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one is Cc1c(N2Cc3cccc(N4CCCC(N)C4)c3C2)cn[nH]c1=O.
What is the InChIKey of 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is YSLPLYNCJMNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12-17(8-20-21-18(12)24)23-9-13-4-2-6-16(15(13)11-23)22-7-3-5-14(19)10-22/h2,4,6,8,14H,3,5,7,9-11,19H2,1H3,(H,21,24).
What are the key properties of 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 325.42 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 162002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).