2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one

C23H27N3O2 — CID 92575659

IUPAC2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one
SMILESO=C(C1CCC1)N1C[C@H]2CCC[C@@H](C1)C2n1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C23H27N3O2/c27-21-13-12-20(16-6-2-1-3-7-16)24-26(21)22-18-10-5-11-19(22)15-25(14-18)23(28)17-8-4-9-17/h1-3,6-7,12-13,17-19,22H,4-5,8-11,14-15H2/t18-,19+,22?
InChIKeyJHNVCALOFUHDFG-QIDMFYOTSA-N
MW377.49 g/mol
LogP3.51
Rot. Bonds3

About 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one

2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one (PubChem CID 92575659) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one
PubChem CID92575659
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one
SMILESO=C(C1CCC1)N1C[C@H]2CCC[C@@H](C1)C2n1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C23H27N3O2/c27-21-13-12-20(16-6-2-1-3-7-16)24-26(21)22-18-10-5-11-19(22)15-25(14-18)23(28)17-8-4-9-17/h1-3,6-7,12-13,17-19,22H,4-5,8-11,14-15H2/t18-,19+,22?
InChIKeyJHNVCALOFUHDFG-QIDMFYOTSA-N
XLogP3.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-butanoylazetidin-3-yl)-6-phenylpyridazin-3-one
CID 92586204
6-phenyl-2-[1-(quinoxaline-2-carbonyl)azetidin-3-yl]pyridazin-3-one
CID 139023744
3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione
CID 171844156
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494
3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylic acid
CID 22629248
N-cyclooctyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053338
N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]cyclopentanecarboxamide
CID 18588488
2-[[1-(1-methylpiperidine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929624
2-[1-[2-(2-chlorophenyl)acetyl]azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one
CID 139027657
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone
CID 92575090

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one (CID 92575659) is 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one is O=C(C1CCC1)N1C[C@H]2CCC[C@@H](C1)C2n1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one?
The InChIKey is JHNVCALOFUHDFG-QIDMFYOTSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-21-13-12-20(16-6-2-1-3-7-16)24-26(21)22-18-10-5-11-19(22)15-25(14-18)23(28)17-8-4-9-17/h1-3,6-7,12-13,17-19,22H,4-5,8-11,14-15H2/t18-,19+,22?.
What are the key properties of 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one?
2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one has a molecular weight of 377.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(cyclobutanecarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 92575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).