sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide

C112H139BBrF6N14NaO19S — CID 158701791

About sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide

sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide (PubChem CID 158701791) has the molecular formula C112H139BBrF6N14NaO19S and a molecular weight of 2245.18 g/mol. Its IUPAC name is sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide
• PubChem CID: 158701791
• Molecular Formula: C112H139BBrF6N14NaO19S
• Molecular Weight: 2245.18 g/mol
• Exact Mass: 2242.91
• IUPAC Name: sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCCCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCN(CC)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CNc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C27H34N4O2.C26H31N3O2.C20H21N3O3.C14H14BrNO3.C12H19BN2O2.C10H17NO3.C3H2F6O3S.Na.H2O/c1-6-30-13-9-20(10-14-30)18(3)26-19(4)23(27(32)33-7-2)17-24-22(11-15-31(24)26)21-8-12-29-25(16-21)28-5;1-5-31-26(30)22-16-23-21(20-11-13-28-24(15-20)27-4)12-14-29(23)25(18(22)3)17(2)19-9-7-6-8-10-19;1-5-26-20(25)16-11-17-15(14-6-8-22-18(10-14)21-4)7-9-23(17)19(12(16)2)13(3)24;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-2(5,6)1-12-13(10,11)3(7,8)9;;/h8,11-12,15-17H,6-7,9-10,13-14H2,1-5H3,(H,28,29);11-16H,5-10H2,1-4H3,(H,27,28);6-11H,5H2,1-4H3,(H,21,22);5-7H,4H2,1-3H3;6-8H,1-5H3,(H,14,15);4-7H2,1-3H3;1H2;;1H2/q;;;;;;;+1;/p-1
• InChIKey: IHQCDEIGGNJBQV-UHFFFAOYSA-M
• XLogP: 20.05
• TPSA: 398.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.18
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide?

The IUPAC name of sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide (CID 158701791) is sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide is CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCCCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCN(CC)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CNc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide?

The InChIKey is IHQCDEIGGNJBQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N4O2.C26H31N3O2.C20H21N3O3.C14H14BrNO3.C12H19BN2O2.C10H17NO3.C3H2F6O3S.Na.H2O/c1-6-30-13-9-20(10-14-30)18(3)26-19(4)23(27(32)33-7-2)17-24-22(11-15-31(24)26)21-8-12-29-25(16-21)28-5;1-5-31-26(30)22-16-23-21(20-11-13-28-24(15-20)27-4)12-14-29(23)25(18(22)3)17(2)19-9-7-6-8-10-19;1-5-26-20(25)16-11-17-15(14-6-8-22-18(10-14)21-4)7-9-23(17)19(12(16)2)13(3)24;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-2(5,6)1-12-13(10,11)3(7,8)9;;/h8,11-12,15-17H,6-7,9-10,13-14H2,1-5H3,(H,28,29);11-16H,5-10H2,1-4H3,(H,27,28);6-11H,5H2,1-4H3,(H,21,22);5-7H,4H2,1-3H3;6-8H,1-5H3,(H,14,15);4-7H2,1-3H3;1H2;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide?

sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide has a molecular weight of 2245.18 g/mol, XLogP of 20.05, 23 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-bromo-6-methylindolizine-7-carboxylate;ethyl 5-acetyl-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;ethyl 5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-6-methyl-1-[2-(methylamino)-4-pyridinyl]indolizine-7-carboxylate;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydroxide is sourced from PubChem (CID 158701791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).