(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one

C18H31N5O3 — CID 95204531

IUPAC(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one
SMILESCOCCN1CCC[C@@](O)(CN2CCN(Cc3nccn3C)CC2)C1=O
InChIInChI=1S/C18H31N5O3/c1-20-7-5-19-16(20)14-21-8-10-22(11-9-21)15-18(25)4-3-6-23(17(18)24)12-13-26-2/h5,7,25H,3-4,6,8-15H2,1-2H3/t18-/m1/s1
InChIKeyIDRFEAHWOHTKOF-GOSISDBHSA-N
MW365.48 g/mol
LogP-0.46
Rot. Bonds7

About (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one

(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one (PubChem CID 95204531) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one
PubChem CID95204531
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one
SMILESCOCCN1CCC[C@@](O)(CN2CCN(Cc3nccn3C)CC2)C1=O
InChIInChI=1S/C18H31N5O3/c1-20-7-5-19-16(20)14-21-8-10-22(11-9-21)15-18(25)4-3-6-23(17(18)24)12-13-26-2/h5,7,25H,3-4,6,8-15H2,1-2H3/t18-/m1/s1
InChIKeyIDRFEAHWOHTKOF-GOSISDBHSA-N
XLogP-0.46
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one (CID 95204531) is (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one is COCCN1CCC[C@@](O)(CN2CCN(Cc3nccn3C)CC2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one?
The InChIKey is IDRFEAHWOHTKOF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-20-7-5-19-16(20)14-21-8-10-22(11-9-21)15-18(25)4-3-6-23(17(18)24)12-13-26-2/h5,7,25H,3-4,6,8-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one?
(3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one has a molecular weight of 365.48 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-(2-methoxyethyl)-3-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 95204531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).