tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline

C68H88ClN25O6 — CID 123357799

IUPACtert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3nc2Cl)CC1.Cc1ccc2c(c1)nc(N1CCN(C(=O)OC(C)(C)C)CC1)c1nnnn12.Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1ccc2nc(N3CCNCC3)c3nnnn3c2c1
InChIInChI=1S/2C18H23N7O2.C17H21ClN4O2.C13H15N7.C2H6/c1-12-5-6-14-13(11-12)19-15(16-20-21-22-25(14)16)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-12-5-6-13-14(11-12)25-16(20-21-22-25)15(19-13)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-17(2,3)24-16(23)22-10-8-21(9-11-22)15-14(18)19-12-6-4-5-7-13(12)20-15;1-9-2-3-10-11(8-9)20-13(16-17-18-20)12(15-10)19-6-4-14-5-7-19;1-2/h2*5-6,11H,7-10H2,1-4H3;4-7H,8-11H2,1-3H3;2-3,8,14H,4-7H2,1H3;1-2H3
InChIKeyLRLXGOFCVLIKHM-UHFFFAOYSA-N
MW1387.07 g/mol
LogP8.83
Rot. Bonds4

About tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline

tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline (PubChem CID 123357799) has the molecular formula C68H88ClN25O6 and a molecular weight of 1387.07 g/mol. Its IUPAC name is tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline.

Molecular Properties

Compound Nametert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
PubChem CID123357799
Molecular FormulaC68H88ClN25O6
Molecular Weight1387.07 g/mol
Exact Mass1385.70
IUPAC Nametert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3nc2Cl)CC1.Cc1ccc2c(c1)nc(N1CCN(C(=O)OC(C)(C)C)CC1)c1nnnn12.Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1ccc2nc(N3CCNCC3)c3nnnn3c2c1
InChIInChI=1S/2C18H23N7O2.C17H21ClN4O2.C13H15N7.C2H6/c1-12-5-6-14-13(11-12)19-15(16-20-21-22-25(14)16)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-12-5-6-13-14(11-12)25-16(20-21-22-25)15(19-13)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-17(2,3)24-16(23)22-10-8-21(9-11-22)15-14(18)19-12-6-4-5-7-13(12)20-15;1-9-2-3-10-11(8-9)20-13(16-17-18-20)12(15-10)19-6-4-14-5-7-19;1-2/h2*5-6,11H,7-10H2,1-4H3;4-7H,8-11H2,1-3H3;2-3,8,14H,4-7H2,1H3;1-2H3
InChIKeyLRLXGOFCVLIKHM-UHFFFAOYSA-N
XLogP8.83
TPSA307.30 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.07
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline with MolForge

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Related Compounds

US11028090, Example 220
CID 135276110
US11028090, Example 219
CID 135276202
Sodium;tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[7-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;2,3-dichloro-6-(trifluoromethyl)quinoxaline;4-piperazin-1-yl-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide;trihydrochloride
CID 159749318
Sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
CID 161104552
tert-butyl(1R,3S,5R)-3-(5-(6-(2-((1R,3S,5R)-2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hex-3-yl)-1H-benzimidazol-6-yl)-1,5-naphthyridin-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66981864
tert-butyl N-[1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine
CID 67234534
tert-butyl N-[(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-yl]carbamate;(3R)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]piperidin-3-amine
CID 67234536
tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 122429456
Tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 123497870
tert-butyl (1R,3S,5S,6R)-6-methyl-3-[6-[6-[2-[(1R,3S,5S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 132220360
tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
CID 142406275
tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
CID 142406421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline?
The IUPAC name of tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline (CID 123357799) is tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline.
What is the SMILES notation for tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline?
The canonical SMILES for tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline is CC.CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3nc2Cl)CC1.Cc1ccc2c(c1)nc(N1CCN(C(=O)OC(C)(C)C)CC1)c1nnnn12.Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nnnn3c2c1.Cc1ccc2nc(N3CCNCC3)c3nnnn3c2c1.
What is the InChIKey of tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline?
The InChIKey is LRLXGOFCVLIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23N7O2.C17H21ClN4O2.C13H15N7.C2H6/c1-12-5-6-14-13(11-12)19-15(16-20-21-22-25(14)16)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-12-5-6-13-14(11-12)25-16(20-21-22-25)15(19-13)23-7-9-24(10-8-23)17(26)27-18(2,3)4;1-17(2,3)24-16(23)22-10-8-21(9-11-22)15-14(18)19-12-6-4-5-7-13(12)20-15;1-9-2-3-10-11(8-9)20-13(16-17-18-20)12(15-10)19-6-4-14-5-7-19;1-2/h2*5-6,11H,7-10H2,1-4H3;4-7H,8-11H2,1-3H3;2-3,8,14H,4-7H2,1H3;1-2H3.
What are the key properties of tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline?
tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline has a molecular weight of 1387.07 g/mol, XLogP of 8.83, 4 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline is sourced from PubChem (CID 123357799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).