(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

C16H18N4O3 — CID 53305574

IUPAC(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)[C@@H]2Cc2cnc[nH]2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-13-4-2-11(3-5-13)9-20-14(6-12-7-17-10-19-12)16(22)18-8-15(20)21/h2-5,7,10,14H,6,8-9H2,1H3,(H,17,19)(H,18,22)/t14-/m0/s1
InChIKeyYVXRMUAIANZBCJ-AWEZNQCLSA-N
MW314.35 g/mol
LogP0.49
Rot. Bonds5

About (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 53305574) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID53305574
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)[C@@H]2Cc2cnc[nH]2)cc1
InChIInChI=1S/C16H18N4O3/c1-23-13-4-2-11(3-5-13)9-20-14(6-12-7-17-10-19-12)16(22)18-8-15(20)21/h2-5,7,10,14H,6,8-9H2,1H3,(H,17,19)(H,18,22)/t14-/m0/s1
InChIKeyYVXRMUAIANZBCJ-AWEZNQCLSA-N
XLogP0.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (CID 53305574) is (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is COc1ccc(CN2C(=O)CNC(=O)[C@@H]2Cc2cnc[nH]2)cc1.
What is the InChIKey of (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is YVXRMUAIANZBCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-23-13-4-2-11(3-5-13)9-20-14(6-12-7-17-10-19-12)16(22)18-8-15(20)21/h2-5,7,10,14H,6,8-9H2,1H3,(H,17,19)(H,18,22)/t14-/m0/s1.
What are the key properties of (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 314.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 53305574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).