(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one

C21H31N3O4 — CID 110087617

IUPAC(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCN(C)CC2)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-5-24-19(25)9-8-17(21(26)23-12-10-22(2)11-13-23)20(24)16-7-6-15(27-3)14-18(16)28-4/h6-7,14,17,20H,5,8-13H2,1-4H3/t17-,20+/m1/s1
InChIKeyVVTIYLWEEYHJTB-XLIONFOSSA-N
MW389.50 g/mol
LogP1.78
Rot. Bonds5

About (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one

(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one (PubChem CID 110087617) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
PubChem CID110087617
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCN(C)CC2)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-5-24-19(25)9-8-17(21(26)23-12-10-22(2)11-13-23)20(24)16-7-6-15(27-3)14-18(16)28-4/h6-7,14,17,20H,5,8-13H2,1-4H3/t17-,20+/m1/s1
InChIKeyVVTIYLWEEYHJTB-XLIONFOSSA-N
XLogP1.78
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 110087742
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-N-(2-methoxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
CID 110087723
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 110087715
(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one
CID 110087385
(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 110087389
1-butyl-5-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
CID 55567142
1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
CID 24513771
(5R,6R)-1-ethyl-6-(2-methylphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 110086882
(2S,3R)-1-ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7188451
(5S,6R)-6-(4-methoxyphenyl)-1-methyl-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 95740299
(5R,6R)-1-ethyl-6-(2-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-2-one
CID 110086869

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one?
The IUPAC name of (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one (CID 110087617) is (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one?
The canonical SMILES for (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one is CCN1C(=O)CC[C@@H](C(=O)N2CCN(C)CC2)[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one?
The InChIKey is VVTIYLWEEYHJTB-XLIONFOSSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-24-19(25)9-8-17(21(26)23-12-10-22(2)11-13-23)20(24)16-7-6-15(27-3)14-18(16)28-4/h6-7,14,17,20H,5,8-13H2,1-4H3/t17-,20+/m1/s1.
What are the key properties of (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one?
(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one is sourced from PubChem (CID 110087617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).