3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C22H29N3O2 — CID 54753627

IUPAC3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIInChI=1S/C22H29N3O2/c1-24-22(26)20-8-5-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-3-2-4-14-25/h9-12H,2-8,13-16H2,1H3
InChIKeyQVUQXLNBQGFHKF-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.19
Rot. Bonds6

About 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 54753627) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID54753627
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIInChI=1S/C22H29N3O2/c1-24-22(26)20-8-5-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-3-2-4-14-25/h9-12H,2-8,13-16H2,1H3
InChIKeyQVUQXLNBQGFHKF-UHFFFAOYSA-N
XLogP3.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Irdabisant
CID 25070031
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 23725172
3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
2-Methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
CID 56665357
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56668789
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
CID 56835090
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654
(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57403054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 54753627) is 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2.
What is the InChIKey of 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is QVUQXLNBQGFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-24-22(26)20-8-5-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-3-2-4-14-25/h9-12H,2-8,13-16H2,1H3.
What are the key properties of 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 367.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 54753627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).