2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C26H34N6O2 — CID 125123216

IUPAC2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)n2)n1
InChIInChI=1S/C26H34N6O2/c1-17-12-18(2)32(27-17)23-8-9-24(33)31(28-23)16-25(34)30-11-5-6-19-13-20-14-21(26(19)30)15-29-10-4-3-7-22(20)29/h8-9,12-13,20-22,26H,3-7,10-11,14-16H2,1-2H3/t20-,21+,22-,26+/m0/s1
InChIKeyXBHLQNASQHHHMR-IMIIHFCZSA-N
MW462.60 g/mol
LogP2.47
Rot. Bonds3

About 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 125123216) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID125123216
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)n2)n1
InChIInChI=1S/C26H34N6O2/c1-17-12-18(2)32(27-17)23-8-9-24(33)31(28-23)16-25(34)30-11-5-6-19-13-20-14-21(26(19)30)15-29-10-4-3-7-22(20)29/h8-9,12-13,20-22,26H,3-7,10-11,14-16H2,1-2H3/t20-,21+,22-,26+/m0/s1
InChIKeyXBHLQNASQHHHMR-IMIIHFCZSA-N
XLogP2.47
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 125123216) is 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)n2)n1.
What is the InChIKey of 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is XBHLQNASQHHHMR-IMIIHFCZSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-17-12-18(2)32(27-17)23-8-9-24(33)31(28-23)16-25(34)30-11-5-6-19-13-20-14-21(26(19)30)15-29-10-4-3-7-22(20)29/h8-9,12-13,20-22,26H,3-7,10-11,14-16H2,1-2H3/t20-,21+,22-,26+/m0/s1.
What are the key properties of 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 462.60 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 125123216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).