dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid

C93H108ClCs2N19O19 — CID 160522277

About dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid

dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid (PubChem CID 160522277) has the molecular formula C93H108ClCs2N19O19 and a molecular weight of 2097.26 g/mol. Its IUPAC name is dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid
• PubChem CID: 160522277
• Molecular Formula: C93H108ClCs2N19O19
• Molecular Weight: 2097.26 g/mol
• Exact Mass: 2095.59
• IUPAC Name: dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid
• SMILES: CC1(C)OC(=O)c2c1ccnc2Cl.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-n1ncnn1.C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.O=C(O)c1ccccc1-n1ncnn1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C23H25N7O3.C23H27N3O4.C15H21N3O2.C14H19NO3.C9H8ClNO2.C8H6N4O2.CH2O3.2Cs.H/c1-14-8-9-15(27-20-19-17(10-11-24-20)23(2,3)33-22(19)32)12-29(14)21(31)16-6-4-5-7-18(16)30-26-13-25-28-30;1-15-9-10-17(13-26(15)22(28)29-14-16-7-5-4-6-8-16)25-20-19-18(11-12-24-20)23(2,3)30-21(19)27;1-9-4-5-10(8-17-9)18-13-12-11(6-7-16-13)15(2,3)20-14(12)19;1-11-7-8-13(16)9-15(11)14(17)18-10-12-5-3-2-4-6-12;1-9(2)5-3-4-11-7(10)6(5)8(12)13-9;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;2-1-4-3;;;/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,24,27);4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,24,25);6-7,9-10,17H,4-5,8H2,1-3H3,(H,16,18);2-6,11,13,16H,7-10H2,1H3;3-4H,1-2H3;1-5H,(H,13,14);1,3H;;;/q;;;;;;;2*+1;-1/p-1/t14-,15-;15-,17-;9-,10-;11-,13-;;;;;;/m1111....../s1
• InChIKey: SKWXJGSMYUFCME-MINHPAPHSA-M
• XLogP: 5.92
• TPSA: 478.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.26
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid?

The IUPAC name of dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid (CID 160522277) is dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid.

What is the SMILES notation for dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid?

The canonical SMILES for dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid is CC1(C)OC(=O)c2c1ccnc2Cl.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-n1ncnn1.C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.O=C(O)c1ccccc1-n1ncnn1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid?

The InChIKey is SKWXJGSMYUFCME-MINHPAPHSA-M. The full InChI is InChI=1S/C23H25N7O3.C23H27N3O4.C15H21N3O2.C14H19NO3.C9H8ClNO2.C8H6N4O2.CH2O3.2Cs.H/c1-14-8-9-15(27-20-19-17(10-11-24-20)23(2,3)33-22(19)32)12-29(14)21(31)16-6-4-5-7-18(16)30-26-13-25-28-30;1-15-9-10-17(13-26(15)22(28)29-14-16-7-5-4-6-8-16)25-20-19-18(11-12-24-20)23(2,3)30-21(19)27;1-9-4-5-10(8-17-9)18-13-12-11(6-7-16-13)15(2,3)20-14(12)19;1-11-7-8-13(16)9-15(11)14(17)18-10-12-5-3-2-4-6-12;1-9(2)5-3-4-11-7(10)6(5)8(12)13-9;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;2-1-4-3;;;/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,24,27);4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,24,25);6-7,9-10,17H,4-5,8H2,1-3H3,(H,16,18);2-6,11,13,16H,7-10H2,1H3;3-4H,1-2H3;1-5H,(H,13,14);1,3H;;;/q;;;;;;;2*+1;-1/p-1/t14-,15-;15-,17-;9-,10-;11-,13-;;;;;;/m1111....../s1.

What are the key properties of dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid?

dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid has a molecular weight of 2097.26 g/mol, XLogP of 5.92, 15 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid is sourced from PubChem (CID 160522277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).