1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

C88H114F2N10O32 — CID 158069960

About 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid

1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (PubChem CID 158069960) has the molecular formula C88H114F2N10O32 and a molecular weight of 1861.91 g/mol. Its IUPAC name is 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
• PubChem CID: 158069960
• Molecular Formula: C88H114F2N10O32
• Molecular Weight: 1861.91 g/mol
• Exact Mass: 1860.76
• IUPAC Name: 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
• SMILES: C.C.C.C.C.C.C.COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(O)O.COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC.COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2
• InChI: InChI=1S/2C21H20FN3O5.C15H16N2O6.C13H17NO8.C11H13NO8.7CH4/c2*22-12-3-1-11(2-4-12)8-23-20(28)15-9-24-10-16-25(13-5-6-14(7-13)30-16)21(29)17(24)19(27)18(15)26;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4;1-19-9-7(11(18)20-2)12(4-6(13)14)3-5(8(9)15)10(16)17;;;;;;;/h2*1-4,9,13-14,16,27H,5-8,10H2,(H,23,28);5,7-8,10H,2-4,6H2,1H3,(H,20,21);5,8H,6H2,1-4H3,(H,16,17);3,6,13-14H,4H2,1-2H3,(H,16,17);7*1H4/t2*13-,14+,16+;7-,8+,10+;;;;;;;;;/m111........./s1
• InChIKey: FLSANEVZLDJOCI-IEEAEMGNSA-N
• XLogP: 6.07
• TPSA: 548.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The IUPAC name of 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid (CID 158069960) is 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid.

What is the SMILES notation for 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The canonical SMILES for 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is C.C.C.C.C.C.C.COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(O)O.COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC.COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.

What is the InChIKey of 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

The InChIKey is FLSANEVZLDJOCI-IEEAEMGNSA-N. The full InChI is InChI=1S/2C21H20FN3O5.C15H16N2O6.C13H17NO8.C11H13NO8.7CH4/c2*22-12-3-1-11(2-4-12)8-23-20(28)15-9-24-10-16-25(13-5-6-14(7-13)30-16)21(29)17(24)19(27)18(15)26;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4;1-19-9-7(11(18)20-2)12(4-6(13)14)3-5(8(9)15)10(16)17;;;;;;;/h2*1-4,9,13-14,16,27H,5-8,10H2,(H,23,28);5,7-8,10H,2-4,6H2,1H3,(H,20,21);5,8H,6H2,1-4H3,(H,16,17);3,6,13-14H,4H2,1-2H3,(H,16,17);7*1H4/t2*13-,14+,16+;7-,8+,10+;;;;;;;;;/m111........./s1.

What are the key properties of 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid?

1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid has a molecular weight of 1861.91 g/mol, XLogP of 6.07, 20 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid is sourced from PubChem (CID 158069960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).