dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate

C106H121F3K2N8O23 — CID 160898125

About dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate

dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate (PubChem CID 160898125) has the molecular formula C106H121F3K2N8O23 and a molecular weight of 2010.36 g/mol. Its IUPAC name is dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate
• PubChem CID: 160898125
• Molecular Formula: C106H121F3K2N8O23
• Molecular Weight: 2010.36 g/mol
• Exact Mass: 2008.78
• IUPAC Name: dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(CO)cc2C1.CC(C)(C)OC(=O)N1CCc2ccccc2C1.CCOC(=O)c1c[nH]c2cccc(F)c2c1=O.CCOC(=O)c1cn(Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)c2cccc(F)c2c1=O.CCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.O=C(O)c1cn(Cc2ccc3c(c2)CNCC3)c2cccc(F)c2c1=O.O=C=O.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H29FN2O5.C20H17FN2O3.C16H23NO2.C15H21NO3.C14H19NO2.C12H10FNO3.CH2O3.CO2.2K.H/c1-5-34-25(32)20-16-30(22-8-6-7-21(28)23(22)24(20)31)14-17-9-10-18-11-12-29(15-19(18)13-17)26(33)35-27(2,3)4;21-16-2-1-3-17-18(16)19(24)15(20(25)26)11-23(17)10-12-4-5-13-6-7-22-9-14(13)8-12;1-5-12-6-7-13-8-9-17(11-14(13)10-12)15(18)19-16(2,3)4;1-15(2,3)19-14(18)16-7-6-12-5-4-11(10-17)8-13(12)9-16;1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15;1-2-17-12(16)7-6-14-9-5-3-4-8(13)10(9)11(7)15;2-1-4-3;2-1-3;;;/h6-10,13,16H,5,11-12,14-15H2,1-4H3;1-5,8,11,22H,6-7,9-10H2,(H,25,26);6-7,10H,5,8-9,11H2,1-4H3;4-5,8,17H,6-7,9-10H2,1-3H3;4-7H,8-10H2,1-3H3;3-6H,2H2,1H3,(H,14,15);1,3H;;;;/q;;;;;;;;2*+1;-1/p-1
• InChIKey: JEBCOKNUODMEND-UHFFFAOYSA-M
• XLogP: 10.00
• TPSA: 400.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.36
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate?

The IUPAC name of dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate (CID 160898125) is dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate.

What is the SMILES notation for dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate?

The canonical SMILES for dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate is CC(C)(C)OC(=O)N1CCc2ccc(CO)cc2C1.CC(C)(C)OC(=O)N1CCc2ccccc2C1.CCOC(=O)c1c[nH]c2cccc(F)c2c1=O.CCOC(=O)c1cn(Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)c2cccc(F)c2c1=O.CCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.O=C(O)c1cn(Cc2ccc3c(c2)CNCC3)c2cccc(F)c2c1=O.O=C=O.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate?

The InChIKey is JEBCOKNUODMEND-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29FN2O5.C20H17FN2O3.C16H23NO2.C15H21NO3.C14H19NO2.C12H10FNO3.CH2O3.CO2.2K.H/c1-5-34-25(32)20-16-30(22-8-6-7-21(28)23(22)24(20)31)14-17-9-10-18-11-12-29(15-19(18)13-17)26(33)35-27(2,3)4;21-16-2-1-3-17-18(16)19(24)15(20(25)26)11-23(17)10-12-4-5-13-6-7-22-9-14(13)8-12;1-5-12-6-7-13-8-9-17(11-14(13)10-12)15(18)19-16(2,3)4;1-15(2,3)19-14(18)16-7-6-12-5-4-11(10-17)8-13(12)9-16;1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15;1-2-17-12(16)7-6-14-9-5-3-4-8(13)10(9)11(7)15;2-1-4-3;2-1-3;;;/h6-10,13,16H,5,11-12,14-15H2,1-4H3;1-5,8,11,22H,6-7,9-10H2,(H,25,26);6-7,10H,5,8-9,11H2,1-4H3;4-5,8,17H,6-7,9-10H2,1-3H3;4-7H,8-10H2,1-3H3;3-6H,2H2,1H3,(H,14,15);1,3H;;;;/q;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate?

dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate has a molecular weight of 2010.36 g/mol, XLogP of 10.00, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;carbon dioxide;ethyl 5-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-oxoquinoline-3-carboxylate;ethyl 5-fluoro-4-oxo-1H-quinoline-3-carboxylate;5-fluoro-4-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)quinoline-3-carboxylic acid;hydride;oxido formate is sourced from PubChem (CID 160898125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).