6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

C17H25N3O — CID 99832484

IUPAC6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESCC1=CCC[C@@H](C)[C@H]1CN1CCc2nn(C)c(=O)cc2C1
InChIInChI=1S/C17H25N3O/c1-12-5-4-6-13(2)15(12)11-20-8-7-16-14(10-20)9-17(21)19(3)18-16/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyXSIGAKAXJXQMGW-HIFRSBDPSA-N
MW287.41 g/mol
LogP2.13
Rot. Bonds2

About 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (PubChem CID 99832484) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
PubChem CID99832484
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESCC1=CCC[C@@H](C)[C@H]1CN1CCc2nn(C)c(=O)cc2C1
InChIInChI=1S/C17H25N3O/c1-12-5-4-6-13(2)15(12)11-20-8-7-16-14(10-20)9-17(21)19(3)18-16/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyXSIGAKAXJXQMGW-HIFRSBDPSA-N
XLogP2.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The IUPAC name of 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (CID 99832484) is 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.
What is the SMILES notation for 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The canonical SMILES for 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is CC1=CCC[C@@H](C)[C@H]1CN1CCc2nn(C)c(=O)cc2C1.
What is the InChIKey of 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The InChIKey is XSIGAKAXJXQMGW-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-5-4-6-13(2)15(12)11-20-8-7-16-14(10-20)9-17(21)19(3)18-16/h5,9,13,15H,4,6-8,10-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one has a molecular weight of 287.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is sourced from PubChem (CID 99832484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).