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

C18H18N2O4 — CID 11267350

IUPAC(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
InChIKeyNGPCLOGFGKJCBP-HOTGVXAUSA-N
MW326.35 g/mol
LogP0.87
Rot. Bonds4

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

(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 11267350) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID11267350
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
InChIKeyNGPCLOGFGKJCBP-HOTGVXAUSA-N
XLogP0.87
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 11267350) is (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is NGPCLOGFGKJCBP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 326.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 11267350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).