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

C20H26ClN5O3 — CID 45259305

IUPACtert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1ccccc1-2.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-20(2,3)28-18(26)17-16-12-24(19(27)23-10-8-21-9-11-23)14-6-4-5-7-15(14)25(16)13-22-17;/h4-7,13,21H,8-12H2,1-3H3;1H
InChIKeyKMVKUTQJQYPRHC-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.59
Rot. Bonds1

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

tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride (PubChem CID 45259305) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride
PubChem CID45259305
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1ccccc1-2.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-20(2,3)28-18(26)17-16-12-24(19(27)23-10-8-21-9-11-23)14-6-4-5-7-15(14)25(16)13-22-17;/h4-7,13,21H,8-12H2,1-3H3;1H
InChIKeyKMVKUTQJQYPRHC-UHFFFAOYSA-N
XLogP2.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride (CID 45259305) is tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1ccccc1-2.Cl.
What is the InChIKey of tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride?
The InChIKey is KMVKUTQJQYPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.ClH/c1-20(2,3)28-18(26)17-16-12-24(19(27)23-10-8-21-9-11-23)14-6-4-5-7-15(14)25(16)13-22-17;/h4-7,13,21H,8-12H2,1-3H3;1H.
What are the key properties of tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride?
tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(piperazine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate;hydrochloride is sourced from PubChem (CID 45259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).