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

C20H25N3O2 — CID 59651954

IUPAC5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC12
InChIInChI=1S/C20H25N3O2/c24-20-18-12-17(18)19(21-22-20)13-4-6-15(7-5-13)25-16-8-10-23(11-9-16)14-2-1-3-14/h4-7,14,16-18H,1-3,8-12H2,(H,22,24)
InChIKeyGWVIOFUJTJGECV-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.55
Rot. Bonds4

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

5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 59651954) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID59651954
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC12
InChIInChI=1S/C20H25N3O2/c24-20-18-12-17(18)19(21-22-20)13-4-6-15(7-5-13)25-16-8-10-23(11-9-16)14-2-1-3-14/h4-7,14,16-18H,1-3,8-12H2,(H,22,24)
InChIKeyGWVIOFUJTJGECV-UHFFFAOYSA-N
XLogP2.55
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 59651954) is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC12.
What is the InChIKey of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is GWVIOFUJTJGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20-18-12-17(18)19(21-22-20)13-4-6-15(7-5-13)25-16-8-10-23(11-9-16)14-2-1-3-14/h4-7,14,16-18H,1-3,8-12H2,(H,22,24).
What are the key properties of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 339.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 59651954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).