(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one

C22H24BrN3O4 — CID 24905726

IUPAC(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one
SMILESO=C(C(O)/C=C\C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C22H24BrN3O4/c23-16-5-9-21(24-13-16)25-17(15-4-8-19-20(12-15)30-14-29-19)6-7-18(27)22(28)26-10-2-1-3-11-26/h4-9,12-13,17-18,27H,1-3,10-11,14H2,(H,24,25)/b7-6-
InChIKeyOPZLOVBWTDGOAK-SREVYHEPSA-N
MW474.36 g/mol
LogP3.66
Rot. Bonds6

About (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one

(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one (PubChem CID 24905726) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one.

Molecular Properties

Compound Name(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one
PubChem CID24905726
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Name(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one
SMILESO=C(C(O)/C=C\C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C22H24BrN3O4/c23-16-5-9-21(24-13-16)25-17(15-4-8-19-20(12-15)30-14-29-19)6-7-18(27)22(28)26-10-2-1-3-11-26/h4-9,12-13,17-18,27H,1-3,10-11,14H2,(H,24,25)/b7-6-
InChIKeyOPZLOVBWTDGOAK-SREVYHEPSA-N
XLogP3.66
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione
CID 56688965
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119455
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
N-(5-bromo-2-pyridinyl)-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
CID 140720494
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 126453714
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one?
The IUPAC name of (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one (CID 24905726) is (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one.
What is the SMILES notation for (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one?
The canonical SMILES for (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one is O=C(C(O)/C=C\C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one?
The InChIKey is OPZLOVBWTDGOAK-SREVYHEPSA-N. The full InChI is InChI=1S/C22H24BrN3O4/c23-16-5-9-21(24-13-16)25-17(15-4-8-19-20(12-15)30-14-29-19)6-7-18(27)22(28)26-10-2-1-3-11-26/h4-9,12-13,17-18,27H,1-3,10-11,14H2,(H,24,25)/b7-6-.
What are the key properties of (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one?
(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one has a molecular weight of 474.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one is sourced from PubChem (CID 24905726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).