lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride

C70H72ClF6LiN12O17S3 — CID 158580910

About lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride

lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride (PubChem CID 158580910) has the molecular formula C70H72ClF6LiN12O17S3 and a molecular weight of 1606.00 g/mol. Its IUPAC name is lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride.

Molecular Properties

• Compound Name: lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride
• PubChem CID: 158580910
• Molecular Formula: C70H72ClF6LiN12O17S3
• Molecular Weight: 1606.00 g/mol
• Exact Mass: 1604.41
• IUPAC Name: lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride
• SMILES: CCOC(=O)c1occ(-c2nnc(Cc3ccc(F)cc3F)s2)c(=O)c1OC.COc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1(CCOC1)N(CCO)C2=O.NCC1(NCCO)CCOC1.O=C1c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2CC2(CCOC2)N1CCO.[Cl-].[Li+]
• InChI: InChI=1S/C23H22F2N4O5S.C22H20F2N4O5S.C18H14F2N2O5S.C7H16N2O2.ClH.Li/c1-33-20-18-22(32)29(5-6-30)23(4-7-34-12-23)11-28(18)10-15(19(20)31)21-27-26-17(35-21)8-13-2-3-14(24)9-16(13)25;23-13-2-1-12(15(24)8-13)7-16-25-26-20(34-16)14-9-27-10-22(3-6-33-11-22)28(4-5-29)21(32)17(27)19(31)18(14)30;1-3-26-18(24)16-15(25-2)14(23)11(8-27-16)17-22-21-13(28-17)6-9-4-5-10(19)7-12(9)20;8-5-7(9-2-3-10)1-4-11-6-7;;/h2-3,9-10,30H,4-8,11-12H2,1H3;1-2,8-9,29,31H,3-7,10-11H2;4-5,7-8H,3,6H2,1-2H3;9-10H,1-6,8H2;1H;/q;;;;;+1/p-1
• InChIKey: HTFZARJTOKKBLV-UHFFFAOYSA-M
• XLogP: -0.69
• TPSA: 383.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.00
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride?

The IUPAC name of lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride (CID 158580910) is lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride.

What is the SMILES notation for lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride?

The canonical SMILES for lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride is CCOC(=O)c1occ(-c2nnc(Cc3ccc(F)cc3F)s2)c(=O)c1OC.COc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1(CCOC1)N(CCO)C2=O.NCC1(NCCO)CCOC1.O=C1c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2CC2(CCOC2)N1CCO.[Cl-].[Li+].

What is the InChIKey of lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride?

The InChIKey is HTFZARJTOKKBLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22F2N4O5S.C22H20F2N4O5S.C18H14F2N2O5S.C7H16N2O2.ClH.Li/c1-33-20-18-22(32)29(5-6-30)23(4-7-34-12-23)11-28(18)10-15(19(20)31)21-27-26-17(35-21)8-13-2-3-14(24)9-16(13)25;23-13-2-1-12(15(24)8-13)7-16-25-26-20(34-16)14-9-27-10-22(3-6-33-11-22)28(4-5-29)21(32)17(27)19(31)18(14)30;1-3-26-18(24)16-15(25-2)14(23)11(8-27-16)17-22-21-13(28-17)6-9-4-5-10(19)7-12(9)20;8-5-7(9-2-3-10)1-4-11-6-7;;/h2-3,9-10,30H,4-8,11-12H2,1H3;1-2,8-9,29,31H,3-7,10-11H2;4-5,7-8H,3,6H2,1-2H3;9-10H,1-6,8H2;1H;/q;;;;;+1/p-1.

What are the key properties of lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride?

lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride has a molecular weight of 1606.00 g/mol, XLogP of -0.69, 21 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-hydroxyethyl)-9-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-(2-hydroxyethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione;ethyl 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methoxy-4-oxopyran-2-carboxylate;chloride is sourced from PubChem (CID 158580910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).