5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C19H25N3O2 — CID 118734855

IUPAC5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(OCCCN3CCCCC3)cc2)C2CC12
InChIInChI=1S/C19H25N3O2/c23-19-17-13-16(17)18(20-21-19)14-5-7-15(8-6-14)24-12-4-11-22-9-2-1-3-10-22/h5-8,16-17H,1-4,9-13H2,(H,21,23)
InChIKeyQBXAXCCPRGKAHT-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.41
Rot. Bonds6

About 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 118734855) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID118734855
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(OCCCN3CCCCC3)cc2)C2CC12
InChIInChI=1S/C19H25N3O2/c23-19-17-13-16(17)18(20-21-19)14-5-7-15(8-6-14)24-12-4-11-22-9-2-1-3-10-22/h5-8,16-17H,1-4,9-13H2,(H,21,23)
InChIKeyQBXAXCCPRGKAHT-UHFFFAOYSA-N
XLogP2.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646168
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
5-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-1H-pyridazin-6-one
CID 59651971
4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,3,6-tetrahydropyridine
CID 69137569
2-methyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 143618011
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 11978855
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-(difluoromethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridin-2-one
CID 11660535
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 118734855) is 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(OCCCN3CCCCC3)cc2)C2CC12.
What is the InChIKey of 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is QBXAXCCPRGKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-19-17-13-16(17)18(20-21-19)14-5-7-15(8-6-14)24-12-4-11-22-9-2-1-3-10-22/h5-8,16-17H,1-4,9-13H2,(H,21,23).
What are the key properties of 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 118734855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).