(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one

C23H28N4O4 — CID 58450438

IUPAC(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one
SMILESO=C(CO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)CCCO)CC2)nc1
InChIInChI=1S/C23H28N4O4/c28-14-4-7-21(30)20(9-8-18-5-2-1-3-6-18)26-10-12-27(13-11-26)23-24-15-19(16-25-23)22(31)17-29/h1-3,5-6,8-9,15-16,20,28-29H,4,7,10-14,17H2/b9-8+
InChIKeyDVLZUOSXOQNBLF-CMDGGOBGSA-N
MW424.50 g/mol
LogP1.20
Rot. Bonds10

About (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one

(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one (PubChem CID 58450438) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one.

Molecular Properties

Compound Name(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one
PubChem CID58450438
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one
SMILESO=C(CO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)CCCO)CC2)nc1
InChIInChI=1S/C23H28N4O4/c28-14-4-7-21(30)20(9-8-18-5-2-1-3-6-18)26-10-12-27(13-11-26)23-24-15-19(16-25-23)22(31)17-29/h1-3,5-6,8-9,15-16,20,28-29H,4,7,10-14,17H2/b9-8+
InChIKeyDVLZUOSXOQNBLF-CMDGGOBGSA-N
XLogP1.20
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396
S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
CID 143172385
N-[1-[2-[4-[(E)-1-phenylpent-1-en-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethenyl]hydroxylamine
CID 143172366
ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450434
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
2-[4-[(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225969
2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 76789353
(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
CID 102378815
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 143330581
(5-hydroxy-2-methylidenepentanoyl) 3-benzyl-2-methylidene-5-phenylpent-4-enoate;2-methylprop-2-enoic acid
CID 87975407

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one?
The IUPAC name of (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one (CID 58450438) is (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one.
What is the SMILES notation for (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one?
The canonical SMILES for (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one is O=C(CO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)CCCO)CC2)nc1.
What is the InChIKey of (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one?
The InChIKey is DVLZUOSXOQNBLF-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-14-4-7-21(30)20(9-8-18-5-2-1-3-6-18)26-10-12-27(13-11-26)23-24-15-19(16-25-23)22(31)17-29/h1-3,5-6,8-9,15-16,20,28-29H,4,7,10-14,17H2/b9-8+.
What are the key properties of (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one?
(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one has a molecular weight of 424.50 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one is sourced from PubChem (CID 58450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).