2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one

C21H34N4O — CID 126865313

IUPAC2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C21H34N4O/c26-21-8-7-20(19-5-6-19)22-25(21)17-18-9-13-24(14-10-18)16-15-23-11-3-1-2-4-12-23/h7-8,18-19H,1-6,9-17H2
InChIKeyPJTDRCYVQIVNBP-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.71
Rot. Bonds6

About 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one

2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one (PubChem CID 126865313) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one
PubChem CID126865313
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(CCN2CCCCCC2)CC1
InChIInChI=1S/C21H34N4O/c26-21-8-7-20(19-5-6-19)22-25(21)17-18-9-13-24(14-10-18)16-15-23-11-3-1-2-4-12-23/h7-8,18-19H,1-6,9-17H2
InChIKeyPJTDRCYVQIVNBP-UHFFFAOYSA-N
XLogP2.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one with MolForge

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Related Compounds

6-cyclopropyl-2-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126865258
6-cyclopropyl-2-[[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126865435
6-cyclopropyl-2-[[1-(2-morpholin-4-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927332
6-cyclopropyl-2-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126865361
6-cyclopropyl-2-[[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126865336
6-cyclopropyl-2-[[1-[(1-methyl-6-oxopyrimidin-4-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126865345
6-cyclopropyl-2-[[1-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126865563
6-cyclopropyl-2-[[1-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126865387
2-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863941
6-cyclopropyl-2-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126865502
6-cyclopropyl-2-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927419
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one?
The IUPAC name of 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one (CID 126865313) is 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one.
What is the SMILES notation for 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one?
The canonical SMILES for 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one is O=c1ccc(C2CC2)nn1CC1CCN(CCN2CCCCCC2)CC1.
What is the InChIKey of 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one?
The InChIKey is PJTDRCYVQIVNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c26-21-8-7-20(19-5-6-19)22-25(21)17-18-9-13-24(14-10-18)16-15-23-11-3-1-2-4-12-23/h7-8,18-19H,1-6,9-17H2.
What are the key properties of 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one?
2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one has a molecular weight of 358.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-6-cyclopropylpyridazin-3-one is sourced from PubChem (CID 126865313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).