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

C22H31N3O2 — CID 68898917

IUPAC3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one
SMILESCN1N=C(c2ccc(OCCCC3CCCNC3)cc2)C2CCCC2C1=O
InChIInChI=1S/C22H31N3O2/c1-25-22(26)20-8-2-7-19(20)21(24-25)17-9-11-18(12-10-17)27-14-4-6-16-5-3-13-23-15-16/h9-12,16,19-20,23H,2-8,13-15H2,1H3
InChIKeyQUCCIGQXUNMUJJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.44
Rot. Bonds6

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

3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one (PubChem CID 68898917) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one
PubChem CID68898917
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one
SMILESCN1N=C(c2ccc(OCCCC3CCCNC3)cc2)C2CCCC2C1=O
InChIInChI=1S/C22H31N3O2/c1-25-22(26)20-8-2-7-19(20)21(24-25)17-9-11-18(12-10-17)27-14-4-6-16-5-3-13-23-15-16/h9-12,16,19-20,23H,2-8,13-15H2,1H3
InChIKeyQUCCIGQXUNMUJJ-UHFFFAOYSA-N
XLogP3.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazin-3-one
CID 68895820
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
3-phenoxy-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazine
CID 68628460
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
3-phenylmethoxy-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazine
CID 68628671
(4-methylpiperazin-1-yl)-[6-(3-piperidin-3-ylpropoxy)naphthalen-2-yl]methanone
CID 69490917
[3-(3-piperidin-3-ylpropoxy)phenyl] acetate
CID 67740923
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
2-methoxy-3-[3-[(3S)-piperidin-3-yl]propoxy]quinoxaline
CID 97164923
N-cyclobutyl-6-(3-piperidin-3-ylpropoxy)naphthalene-2-carboxamide
CID 69489101
(3R)-3-[(4-propoxyphenoxy)methyl]piperidine
CID 86322824

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one (CID 68898917) is 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one is CN1N=C(c2ccc(OCCCC3CCCNC3)cc2)C2CCCC2C1=O.
What is the InChIKey of 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one?
The InChIKey is QUCCIGQXUNMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-25-22(26)20-8-2-7-19(20)21(24-25)17-9-11-18(12-10-17)27-14-4-6-16-5-3-13-23-15-16/h9-12,16,19-20,23H,2-8,13-15H2,1H3.
What are the key properties of 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one?
3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one has a molecular weight of 369.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-piperidin-3-ylpropoxy)phenyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 68898917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).