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

C23H31N3O2 — CID 59652026

IUPAC5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(C)N1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C23H31N3O2/c1-15(2)26-23(27)21-14-20(21)22(24-26)16-6-8-18(9-7-16)28-19-10-12-25(13-11-19)17-4-3-5-17/h6-9,15,17,19-21H,3-5,10-14H2,1-2H3
InChIKeyOWWNOLJFXMYDST-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.67
Rot. Bonds5

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

5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 59652026) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID59652026
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(C)N1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIInChI=1S/C23H31N3O2/c1-15(2)26-23(27)21-14-20(21)22(24-26)16-6-8-18(9-7-16)28-19-10-12-25(13-11-19)17-4-3-5-17/h6-9,15,17,19-21H,3-5,10-14H2,1-2H3
InChIKeyOWWNOLJFXMYDST-UHFFFAOYSA-N
XLogP3.67
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
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-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 59652026) is 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-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-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CC(C)N1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O.
What is the InChIKey of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is OWWNOLJFXMYDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15(2)26-23(27)21-14-20(21)22(24-26)16-6-8-18(9-7-16)28-19-10-12-25(13-11-19)17-4-3-5-17/h6-9,15,17,19-21H,3-5,10-14H2,1-2H3.
What are the key properties of 5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 381.52 g/mol, XLogP of 3.67, 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-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 59652026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).