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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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).