5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one

C18H31N5O — CID 72877612

IUPAC5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
SMILESCN1CCCCC1CCn1ncc(N2CCC(CN)CC2)cc1=O
InChIInChI=1S/C18H31N5O/c1-21-8-3-2-4-16(21)7-11-23-18(24)12-17(14-20-23)22-9-5-15(13-19)6-10-22/h12,14-16H,2-11,13,19H2,1H3
InChIKeyLSEDSCWFHGNKJM-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.29
Rot. Bonds5

About 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one

5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one (PubChem CID 72877612) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
PubChem CID72877612
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
SMILESCN1CCCCC1CCn1ncc(N2CCC(CN)CC2)cc1=O
InChIInChI=1S/C18H31N5O/c1-21-8-3-2-4-16(21)7-11-23-18(24)12-17(14-20-23)22-9-5-15(13-19)6-10-22/h12,14-16H,2-11,13,19H2,1H3
InChIKeyLSEDSCWFHGNKJM-UHFFFAOYSA-N
XLogP1.29
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one?
The IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one (CID 72877612) is 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one is CN1CCCCC1CCn1ncc(N2CCC(CN)CC2)cc1=O.
What is the InChIKey of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one?
The InChIKey is LSEDSCWFHGNKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-21-8-3-2-4-16(21)7-11-23-18(24)12-17(14-20-23)22-9-5-15(13-19)6-10-22/h12,14-16H,2-11,13,19H2,1H3.
What are the key properties of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one?
5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one has a molecular weight of 333.48 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 72877612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).