(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

C18H17IN2O4 — CID 146020567

IUPAC(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyNQIPTQNZLHTHOS-GJZGRUSLSA-N
MW452.25 g/mol
LogP1.47
Rot. Bonds4

About (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 146020567) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID146020567
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyNQIPTQNZLHTHOS-GJZGRUSLSA-N
XLogP1.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 146020567) is (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is O=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is NQIPTQNZLHTHOS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 452.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146020567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).