tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid

C124H139BCl2FIN20O9 — CID 157480728

About tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid

tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid (PubChem CID 157480728) has the molecular formula C124H139BCl2FIN20O9 and a molecular weight of 2281.23 g/mol. Its IUPAC name is tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid
• PubChem CID: 157480728
• Molecular Formula: C124H139BCl2FIN20O9
• Molecular Weight: 2281.23 g/mol
• Exact Mass: 2278.95
• IUPAC Name: tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(c3ccncc3)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.N#Cc1ccc(F)cc1.N#Cc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.NCc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.OB(O)c1ccncc1.c1cc(C2CC3(CNC3)C2)ccn1
• InChI: InChI=1S/C28H28ClN5O.C18H21N3.C18H17N3.C16H22N2O2.C11H18INO2.C11H14N2.C10H9ClN2O2.C7H4FN.C5H6BNO2/c1-2-24-26(34-16-22(29)5-8-25(34)32-24)27(35)31-15-19-3-6-23(7-4-19)33-17-28(18-33)13-21(14-28)20-9-11-30-12-10-20;2*19-11-14-1-3-17(4-2-14)21-12-18(13-21)9-16(10-18)15-5-7-20-8-6-15;1-15(2,3)20-14(19)18-10-16(11-18)8-13(9-16)12-4-6-17-7-5-12;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-3-12-4-2-9(1)10-5-11(6-10)7-13-8-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-7-3-1-6(5-9)2-4-7;8-6(9)5-1-3-7-4-2-5/h3-12,16,21H,2,13-15,17-18H2,1H3,(H,31,35);1-8,16H,9-13,19H2;1-8,16H,9-10,12-13H2;4-7,13H,8-11H2,1-3H3;8H,4-7H2,1-3H3;1-4,10,13H,5-8H2;3-5H,2H2,1H3,(H,14,15);1-4H;1-4,8-9H
• InChIKey: BWCXAFLHWATGKI-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 373.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.23
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid?

The IUPAC name of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid (CID 157480728) is tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid.

What is the SMILES notation for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid?

The canonical SMILES for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid is CC(C)(C)OC(=O)N1CC2(CC(I)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(c3ccncc3)C2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.N#Cc1ccc(F)cc1.N#Cc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.NCc1ccc(N2CC3(CC(c4ccncc4)C3)C2)cc1.OB(O)c1ccncc1.c1cc(C2CC3(CNC3)C2)ccn1.

What is the InChIKey of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid?

The InChIKey is BWCXAFLHWATGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O.C18H21N3.C18H17N3.C16H22N2O2.C11H18INO2.C11H14N2.C10H9ClN2O2.C7H4FN.C5H6BNO2/c1-2-24-26(34-16-22(29)5-8-25(34)32-24)27(35)31-15-19-3-6-23(7-4-19)33-17-28(18-33)13-21(14-28)20-9-11-30-12-10-20;2*19-11-14-1-3-17(4-2-14)21-12-18(13-21)9-16(10-18)15-5-7-20-8-6-15;1-15(2,3)20-14(19)18-10-16(11-18)8-13(9-16)12-4-6-17-7-5-12;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-3-12-4-2-9(1)10-5-11(6-10)7-13-8-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-7-3-1-6(5-9)2-4-7;8-6(9)5-1-3-7-4-2-5/h3-12,16,21H,2,13-15,17-18H2,1H3,(H,31,35);1-8,16H,9-13,19H2;1-8,16H,9-10,12-13H2;4-7,13H,8-11H2,1-3H3;8H,4-7H2,1-3H3;1-4,10,13H,5-8H2;3-5H,2H2,1H3,(H,14,15);1-4H;1-4,8-9H.

What are the key properties of tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid?

tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid has a molecular weight of 2281.23 g/mol, XLogP of 21.79, 16 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-iodo-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-pyridin-4-yl-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;4-fluorobenzonitrile;6-pyridin-4-yl-2-azaspiro[3.3]heptane;4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)benzonitrile;[4-(6-pyridin-4-yl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;pyridin-4-ylboronic acid is sourced from PubChem (CID 157480728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).