4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one

C27H35N3O2 — CID 163681744

IUPAC4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one
SMILESCc1cc(-c2ccc(OCCCN3CCCCC3)cc2)nn(CC2C=CC=CC2C)c1=O
InChIInChI=1S/C27H35N3O2/c1-21-9-4-5-10-24(21)20-30-27(31)22(2)19-26(28-30)23-11-13-25(14-12-23)32-18-8-17-29-15-6-3-7-16-29/h4-5,9-14,19,21,24H,3,6-8,15-18,20H2,1-2H3
InChIKeyJLKGIYXKVUWTJX-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.85
Rot. Bonds8

About 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one

4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one (PubChem CID 163681744) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one
PubChem CID163681744
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one
SMILESCc1cc(-c2ccc(OCCCN3CCCCC3)cc2)nn(CC2C=CC=CC2C)c1=O
InChIInChI=1S/C27H35N3O2/c1-21-9-4-5-10-24(21)20-30-27(31)22(2)19-26(28-30)23-11-13-25(14-12-23)32-18-8-17-29-15-6-3-7-16-29/h4-5,9-14,19,21,24H,3,6-8,15-18,20H2,1-2H3
InChIKeyJLKGIYXKVUWTJX-UHFFFAOYSA-N
XLogP4.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one?
The IUPAC name of 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one (CID 163681744) is 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one is Cc1cc(-c2ccc(OCCCN3CCCCC3)cc2)nn(CC2C=CC=CC2C)c1=O.
What is the InChIKey of 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one?
The InChIKey is JLKGIYXKVUWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-21-9-4-5-10-24(21)20-30-27(31)22(2)19-26(28-30)23-11-13-25(14-12-23)32-18-8-17-29-15-6-3-7-16-29/h4-5,9-14,19,21,24H,3,6-8,15-18,20H2,1-2H3.
What are the key properties of 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one?
4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one has a molecular weight of 433.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 163681744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).