tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate

C21H23ClN4O4 — CID 167236886

IUPACtert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C#CCOC=O)c(Cl)cc3n2)CC1
InChIInChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)26-8-6-25(7-9-26)19-13-23-17-11-15(5-4-10-29-14-27)16(22)12-18(17)24-19/h11-14H,6-10H2,1-3H3
InChIKeyYNTUIVZTHQVNRN-UHFFFAOYSA-N
MW430.89 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 167236886) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID167236886
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Nametert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C#CCOC=O)c(Cl)cc3n2)CC1
InChIInChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)26-8-6-25(7-9-26)19-13-23-17-11-15(5-4-10-29-14-27)16(22)12-18(17)24-19/h11-14H,6-10H2,1-3H3
InChIKeyYNTUIVZTHQVNRN-UHFFFAOYSA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-chloro-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoxalin-6-yl]prop-2-ynyl acetate
CID 167236880
[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone
CID 167236825
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 175739710
tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
CID 162392846
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate (CID 167236886) is tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C#CCOC=O)c(Cl)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is YNTUIVZTHQVNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-21(2,3)30-20(28)26-8-6-25(7-9-26)19-13-23-17-11-15(5-4-10-29-14-27)16(22)12-18(17)24-19/h11-14H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(3-formyloxyprop-1-ynyl)quinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167236886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).