3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate

C22H23ClN4O4 — CID 167236880

IUPAC3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)cnc2cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-15(28)30-10-2-4-16-12-19-18(13-17(16)23)24-14-21(25-19)26-6-8-27(9-7-26)22(29)20-5-3-11-31-20/h12-14,20H,3,5-11H2,1H3/t20-/m1/s1
InChIKeyJKOIMZUONRLBML-HXUWFJFHSA-N
MW442.90 g/mol
LogP2.03
Rot. Bonds3

About 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate

3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate (PubChem CID 167236880) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate.

Molecular Properties

Compound Name3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate
PubChem CID167236880
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)cnc2cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-15(28)30-10-2-4-16-12-19-18(13-17(16)23)24-14-21(25-19)26-6-8-27(9-7-26)22(29)20-5-3-11-31-20/h12-14,20H,3,5-11H2,1H3/t20-/m1/s1
InChIKeyJKOIMZUONRLBML-HXUWFJFHSA-N
XLogP2.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate with MolForge

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Related Compounds

[4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 167236754
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95243006
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone
CID 167236825
oxolan-2-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 108741501
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42917862
[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 83970308
[4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95785288
[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95242996
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 121031849

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate?
The IUPAC name of 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate (CID 167236880) is 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate.
What is the SMILES notation for 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate?
The canonical SMILES for 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate is CC(=O)OCC#Cc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)cnc2cc1Cl.
What is the InChIKey of 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate?
The InChIKey is JKOIMZUONRLBML-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-15(28)30-10-2-4-16-12-19-18(13-17(16)23)24-14-21(25-19)26-6-8-27(9-7-26)22(29)20-5-3-11-31-20/h12-14,20H,3,5-11H2,1H3/t20-/m1/s1.
What are the key properties of 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate?
3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate has a molecular weight of 442.90 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate is sourced from PubChem (CID 167236880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).