1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one

C16H21N3O4 — CID 172889356

IUPAC1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(OC)nc(OC)c2)C[C@H]1C
InChIInChI=1S/C16H21N3O4/c1-5-15(20)19-7-6-18(10-11(19)2)16(21)12-8-13(22-3)17-14(9-12)23-4/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1
InChIKeyATPJQDSMAIBJCD-LLVKDONJSA-N
MW319.36 g/mol
LogP0.96
Rot. Bonds4

About 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 172889356) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID172889356
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(OC)nc(OC)c2)C[C@H]1C
InChIInChI=1S/C16H21N3O4/c1-5-15(20)19-7-6-18(10-11(19)2)16(21)12-8-13(22-3)17-14(9-12)23-4/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1
InChIKeyATPJQDSMAIBJCD-LLVKDONJSA-N
XLogP0.96
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889355
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889365
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
(2-chloro-6-methoxy-4-pyridinyl)-(2-methylmorpholin-4-yl)methanone
CID 172648268
1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166411179
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 142348012
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412693
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170280490
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 172889356) is 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(OC)nc(OC)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ATPJQDSMAIBJCD-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-5-15(20)19-7-6-18(10-11(19)2)16(21)12-8-13(22-3)17-14(9-12)23-4/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 319.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).