tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate

C24H26N8O3 — CID 73442647

IUPACtert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIInChI=1S/C24H26N8O3/c1-24(2,3)35-23(34)31-14-12-30(13-15-31)22(33)16-8-10-17(11-9-16)25-20-21-27-28-29-32(21)19-7-5-4-6-18(19)26-20/h4-11H,12-15H2,1-3H3,(H,25,26)
InChIKeyRAAWYBHQMLAGJD-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 73442647) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate
PubChem CID73442647
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Nametert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIInChI=1S/C24H26N8O3/c1-24(2,3)35-23(34)31-14-12-30(13-15-31)22(33)16-8-10-17(11-9-16)25-20-21-27-28-29-32(21)19-7-5-4-6-18(19)26-20/h4-11H,12-15H2,1-3H3,(H,25,26)
InChIKeyRAAWYBHQMLAGJD-UHFFFAOYSA-N
XLogP3.11
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopropyl-[4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazin-1-yl]methanone
CID 73441895
ethane;[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 144591459
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 15990205
1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperidine-4-carboxylic acid
CID 73442170
1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73442117
[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 73388373
(4-pyridin-2-ylpiperazin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 22432629
(3-ethylpiperidin-1-yl)-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone;formonitrile
CID 144591464
N-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]morpholine-4-carboxamide
CID 73442469
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
CID 22432185
N-pyridin-4-yl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
CID 73442523
3-pyrrolidin-1-yl-N-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]propanamide
CID 73441847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate (CID 73442647) is tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is RAAWYBHQMLAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-24(2,3)35-23(34)31-14-12-30(13-15-31)22(33)16-8-10-17(11-9-16)25-20-21-27-28-29-32(21)19-7-5-4-6-18(19)26-20/h4-11H,12-15H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 73442647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).