5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C21H27N3O2 — CID 59651984

IUPAC5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C21H27N3O2/c1-23-21(25)19-13-18(19)20(22-23)14-5-7-16(8-6-14)26-17-9-11-24(12-10-17)15-3-2-4-15/h5-8,15,17-19H,2-4,9-13H2,1H3
InChIKeyQLBYNJNJSAHWFL-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.89
Rot. Bonds4

About 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 59651984) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID59651984
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C21H27N3O2/c1-23-21(25)19-13-18(19)20(22-23)14-5-7-16(8-6-14)26-17-9-11-24(12-10-17)15-3-2-4-15/h5-8,15,17-19H,2-4,9-13H2,1H3
InChIKeyQLBYNJNJSAHWFL-UHFFFAOYSA-N
XLogP2.89
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11122701
3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
CID 56835090
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654
(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57403054
(1S,6R)-5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 76321713
(1R,6S)-5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 76328873

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 59651984) is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O.
What is the InChIKey of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is QLBYNJNJSAHWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-21(25)19-13-18(19)20(22-23)14-5-7-16(8-6-14)26-17-9-11-24(12-10-17)15-3-2-4-15/h5-8,15,17-19H,2-4,9-13H2,1H3.
What are the key properties of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 353.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 59651984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).