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

C22H29N3O2 — CID 59652059

IUPAC5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C22H29N3O2/c1-2-25-22(26)20-14-19(20)21(23-25)15-6-8-17(9-7-15)27-18-10-12-24(13-11-18)16-4-3-5-16/h6-9,16,18-20H,2-5,10-14H2,1H3
InChIKeyIZLAOVPUDFOWQL-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.28
Rot. Bonds5

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

5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 59652059) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID59652059
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C22H29N3O2/c1-2-25-22(26)20-14-19(20)21(23-25)15-6-8-17(9-7-15)27-18-10-12-24(13-11-18)16-4-3-5-16/h6-9,16,18-20H,2-5,10-14H2,1H3
InChIKeyIZLAOVPUDFOWQL-UHFFFAOYSA-N
XLogP3.28
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.28
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-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 59652059) is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-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-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O.
What is the InChIKey of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is IZLAOVPUDFOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-25-22(26)20-14-19(20)21(23-25)15-6-8-17(9-7-15)27-18-10-12-24(13-11-18)16-4-3-5-16/h6-9,16,18-20H,2-5,10-14H2,1H3.
What are the key properties of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 367.49 g/mol, XLogP of 3.28, 5 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-ethyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 59652059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).