(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one

C17H22N4O2 — CID 95131453

IUPAC(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(Cc3nc[nH]c3C)[C@@H](C)C2=O)c1
InChIInChI=1S/C17H22N4O2/c1-12-16(19-11-18-12)10-20-7-8-21(17(22)13(20)2)14-5-4-6-15(9-14)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyBZILYLPCZSICRQ-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.96
Rot. Bonds4

About (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one

(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one (PubChem CID 95131453) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
PubChem CID95131453
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(Cc3nc[nH]c3C)[C@@H](C)C2=O)c1
InChIInChI=1S/C17H22N4O2/c1-12-16(19-11-18-12)10-20-7-8-21(17(22)13(20)2)14-5-4-6-15(9-14)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyBZILYLPCZSICRQ-ZDUSSCGKSA-N
XLogP1.96
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one (CID 95131453) is (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one is COc1cccc(N2CCN(Cc3nc[nH]c3C)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one?
The InChIKey is BZILYLPCZSICRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-16(19-11-18-12)10-20-7-8-21(17(22)13(20)2)14-5-4-6-15(9-14)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one?
(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one has a molecular weight of 314.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 95131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).