5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile

C102H130BrF3N22O14S — CID 160915636

IUPAC5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C2(CC2)C1.CC(C)(C)OC(=O)N1CC(CO)C2(CC2)C1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2CC(CN3CCNCC3)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(CO)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(COS(=O)(=O)C(F)(F)F)C3(CC3)C2)c2nccnc12.OCC1CNCC12CC2
InChIInChI=1S/C20H24N6.C17H15F3N4O3S.C16H16N4O.C12H19NO4.C12H21NO3.C9H4BrN3.C9H18N2O2.C7H13NO/c21-11-15-1-2-17(19-18(15)23-5-6-24-19)26-13-16(20(14-26)3-4-20)12-25-9-7-22-8-10-25;18-17(19,20)28(25,26)27-9-12-8-24(10-16(12)3-4-16)13-2-1-11(7-21)14-15(13)23-6-5-22-14;17-7-11-1-2-13(15-14(11)18-5-6-19-15)20-8-12(9-21)16(10-20)3-4-16;1-11(2,3)17-10(16)13-6-8(9(14)15)12(7-13)4-5-12;1-11(2,3)16-10(15)13-6-9(7-14)12(8-13)4-5-12;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-6-3-8-5-7(6)1-2-7/h1-2,5-6,16,22H,3-4,7-10,12-14H2;1-2,5-6,12H,3-4,8-10H2;1-2,5-6,12,21H,3-4,8-10H2;8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1-4H;10H,4-7H2,1-3H3;6,8-9H,1-5H2
InChIKeySRJDDFPBYJIHOA-UHFFFAOYSA-N
MW2057.27 g/mol
LogP12.33
Rot. Bonds12

About 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile

5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile (PubChem CID 160915636) has the molecular formula C102H130BrF3N22O14S and a molecular weight of 2057.27 g/mol. Its IUPAC name is 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile
PubChem CID160915636
Molecular FormulaC102H130BrF3N22O14S
Molecular Weight2057.27 g/mol
Exact Mass2054.90
IUPAC Name5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C2(CC2)C1.CC(C)(C)OC(=O)N1CC(CO)C2(CC2)C1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2CC(CN3CCNCC3)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(CO)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(COS(=O)(=O)C(F)(F)F)C3(CC3)C2)c2nccnc12.OCC1CNCC12CC2
InChIInChI=1S/C20H24N6.C17H15F3N4O3S.C16H16N4O.C12H19NO4.C12H21NO3.C9H4BrN3.C9H18N2O2.C7H13NO/c21-11-15-1-2-17(19-18(15)23-5-6-24-19)26-13-16(20(14-26)3-4-20)12-25-9-7-22-8-10-25;18-17(19,20)28(25,26)27-9-12-8-24(10-16(12)3-4-16)13-2-1-11(7-21)14-15(13)23-6-5-22-14;17-7-11-1-2-13(15-14(11)18-5-6-19-15)20-8-12(9-21)16(10-20)3-4-16;1-11(2,3)17-10(16)13-6-8(9(14)15)12(7-13)4-5-12;1-11(2,3)16-10(15)13-6-9(7-14)12(8-13)4-5-12;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-6-3-8-5-7(6)1-2-7/h1-2,5-6,16,22H,3-4,7-10,12-14H2;1-2,5-6,12H,3-4,8-10H2;1-2,5-6,12,21H,3-4,8-10H2;8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1-4H;10H,4-7H2,1-3H3;6,8-9H,1-5H2
InChIKeySRJDDFPBYJIHOA-UHFFFAOYSA-N
XLogP12.33
TPSA477.31 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.27
LogP ≤ 512.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile (CID 160915636) is 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile is CC(C)(C)OC(=O)N1CC(C(=O)O)C2(CC2)C1.CC(C)(C)OC(=O)N1CC(CO)C2(CC2)C1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2CC(CN3CCNCC3)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(CO)C3(CC3)C2)c2nccnc12.N#Cc1ccc(N2CC(COS(=O)(=O)C(F)(F)F)C3(CC3)C2)c2nccnc12.OCC1CNCC12CC2.
What is the InChIKey of 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile?
The InChIKey is SRJDDFPBYJIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6.C17H15F3N4O3S.C16H16N4O.C12H19NO4.C12H21NO3.C9H4BrN3.C9H18N2O2.C7H13NO/c21-11-15-1-2-17(19-18(15)23-5-6-24-19)26-13-16(20(14-26)3-4-20)12-25-9-7-22-8-10-25;18-17(19,20)28(25,26)27-9-12-8-24(10-16(12)3-4-16)13-2-1-11(7-21)14-15(13)23-6-5-22-14;17-7-11-1-2-13(15-14(11)18-5-6-19-15)20-8-12(9-21)16(10-20)3-4-16;1-11(2,3)17-10(16)13-6-8(9(14)15)12(7-13)4-5-12;1-11(2,3)16-10(15)13-6-9(7-14)12(8-13)4-5-12;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-6-3-8-5-7(6)1-2-7/h1-2,5-6,16,22H,3-4,7-10,12-14H2;1-2,5-6,12H,3-4,8-10H2;1-2,5-6,12,21H,3-4,8-10H2;8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1-4H;10H,4-7H2,1-3H3;6,8-9H,1-5H2.
What are the key properties of 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile?
5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile has a molecular weight of 2057.27 g/mol, XLogP of 12.33, 12 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[2.4]heptan-7-ylmethanol;8-bromoquinoxaline-5-carbonitrile;tert-butyl 7-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl piperazine-1-carboxylate;[5-(8-cyanoquinoxalin-5-yl)-5-azaspiro[2.4]heptan-7-yl]methyl trifluoromethanesulfonate;8-[7-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile;5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid;8-[7-(piperazin-1-ylmethyl)-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 160915636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).