tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C20H24ClN5O3 — CID 10502098

IUPACtert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H24ClN5O3/c1-20(2,3)29-18(27)17-16-11-25(19(28)24-8-6-22-7-9-24)15-10-13(21)4-5-14(15)26(16)12-23-17/h4-5,10,12,22H,6-9,11H2,1-3H3
InChIKeyOCWIFAJBBGUVJM-UHFFFAOYSA-N
MW417.90 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10502098) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10502098
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Nametert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H24ClN5O3/c1-20(2,3)29-18(27)17-16-11-25(19(28)24-8-6-22-7-9-24)15-10-13(21)4-5-14(15)26(16)12-23-17/h4-5,10,12,22H,6-9,11H2,1-3H3
InChIKeyOCWIFAJBBGUVJM-UHFFFAOYSA-N
XLogP2.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10502098) is tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1cc(Cl)ccc1-2.
What is the InChIKey of tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is OCWIFAJBBGUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-20(2,3)29-18(27)17-16-11-25(19(28)24-8-6-22-7-9-24)15-10-13(21)4-5-14(15)26(16)12-23-17/h4-5,10,12,22H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 417.90 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10502098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).