2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one

C21H29N5O — CID 45252002

IUPAC2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CCN(c4ccccc4)CC3)C2)cc1=O
InChIInChI=1S/C21H29N5O/c1-24-21(27)13-20(15-23-24)26-10-7-17(16-26)14-22-18-8-11-25(12-9-18)19-5-3-2-4-6-19/h2-6,13,15,17-18,22H,7-12,14,16H2,1H3
InChIKeyKGKQTKHSIXFJCF-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.87
Rot. Bonds5

About 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one

2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one (PubChem CID 45252002) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
PubChem CID45252002
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CCN(c4ccccc4)CC3)C2)cc1=O
InChIInChI=1S/C21H29N5O/c1-24-21(27)13-20(15-23-24)26-10-7-17(16-26)14-22-18-8-11-25(12-9-18)19-5-3-2-4-6-19/h2-6,13,15,17-18,22H,7-12,14,16H2,1H3
InChIKeyKGKQTKHSIXFJCF-UHFFFAOYSA-N
XLogP1.87
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[[[1-(furan-2-ylmethyl)piperidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
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4-[3-[[[ethyl(methyl)sulfamoyl]amino]methyl]pyrrolidin-1-yl]-1-methyl-6-oxopyridazine
CID 70768852
N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-oxopentanamide
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2-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 45236169
2-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-pyrrolidin-1-ylpropanamide
CID 70728096
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
2-methoxy-6-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one (CID 45252002) is 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one is Cn1ncc(N2CCC(CNC3CCN(c4ccccc4)CC3)C2)cc1=O.
What is the InChIKey of 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is KGKQTKHSIXFJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-24-21(27)13-20(15-23-24)26-10-7-17(16-26)14-22-18-8-11-25(12-9-18)19-5-3-2-4-6-19/h2-6,13,15,17-18,22H,7-12,14,16H2,1H3.
What are the key properties of 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 367.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[[(1-phenylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 45252002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).