2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone

C22H25N3O2 — CID 176722679

IUPAC2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone
SMILESC#Cc1cc(N2CCN(CC(=O)c3ccccc3)CC2)cnc1[C@H](C)OC
InChIInChI=1S/C22H25N3O2/c1-4-18-14-20(15-23-22(18)17(2)27-3)25-12-10-24(11-13-25)16-21(26)19-8-6-5-7-9-19/h1,5-9,14-15,17H,10-13,16H2,2-3H3/t17-/m0/s1
InChIKeyQOKHTJKHCZLGCZ-KRWDZBQOSA-N
MW363.46 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone

2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone (PubChem CID 176722679) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone
PubChem CID176722679
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone
SMILESC#Cc1cc(N2CCN(CC(=O)c3ccccc3)CC2)cnc1[C@H](C)OC
InChIInChI=1S/C22H25N3O2/c1-4-18-14-20(15-23-22(18)17(2)27-3)25-12-10-24(11-13-25)16-21(26)19-8-6-5-7-9-19/h1,5-9,14-15,17H,10-13,16H2,2-3H3/t17-/m0/s1
InChIKeyQOKHTJKHCZLGCZ-KRWDZBQOSA-N
XLogP2.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
methyl 2-[4-(6-propan-2-yl-3-pyridinyl)piperazin-1-yl]acetate
CID 59134682
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanone
CID 5090901
3-methyl-1-(4-phenacylpiperazin-1-yl)butan-1-one
CID 110366198
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-phenylethanone
CID 110366202
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8592399
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-phenylethanone
CID 51363004
1-(4-phenylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 15950997
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone (CID 176722679) is 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone is C#Cc1cc(N2CCN(CC(=O)c3ccccc3)CC2)cnc1[C@H](C)OC.
What is the InChIKey of 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone?
The InChIKey is QOKHTJKHCZLGCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-18-14-20(15-23-22(18)17(2)27-3)25-12-10-24(11-13-25)16-21(26)19-8-6-5-7-9-19/h1,5-9,14-15,17H,10-13,16H2,2-3H3/t17-/m0/s1.
What are the key properties of 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone?
2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone has a molecular weight of 363.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone is sourced from PubChem (CID 176722679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).