Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide
C104H165F3N15NaO24P2 — CID 159619231
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESC.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O.O=C1CCCN1.O=CC(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C17H26NO4P.C16H25N3O2.C16H21N3O2.C12H24NO4P.C11H17N3.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.C2HF3O.CH4.Na.H2O/c1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;3-2(4,5)1-6;;;/h11-12H,3-10,13H2,1-2H3;8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);5-6H,1-4,7-8,12H2,(H,13,14);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);1H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyMNRIXCBLCCEANY-UHFFFAOYSA-M
MW2151.48 g/mol
LogP16.53
Rot. Bonds27
About Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide
Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 159619231) has the molecular formula C104H165F3N15NaO24P2 and a molecular weight of 2151.48 g/mol. Its IUPAC name is sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide.
Molecular Properties
| Compound Name | Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide |
|---|---|
| PubChem CID | 159619231 |
| Molecular Formula | C104H165F3N15NaO24P2 |
| Molecular Weight | 2151.48 g/mol |
| Exact Mass | 2150.15 |
| IUPAC Name | sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide |
| SMILES | C.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O.O=C1CCCN1.O=CC(F)(F)F.[Na+].[OH-] |
| InChI | InChI=1S/C17H26NO4P.C16H25N3O2.C16H21N3O2.C12H24NO4P.C11H17N3.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.C2HF3O.CH4.Na.H2O/c1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;3-2(4,5)1-6;;;/h11-12H,3-10,13H2,1-2H3;8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);5-6H,1-4,7-8,12H2,(H,13,14);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);1H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1 |
| InChIKey | MNRIXCBLCCEANY-UHFFFAOYSA-M |
| XLogP | 16.53 |
| TPSA | 556.85 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2151.48 |
| LogP ≤ 5 | 16.53 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide?
The IUPAC name of Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide (CID 159619231) is sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide.
What is the SMILES notation for Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide?
The canonical SMILES for Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide is C.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COP(=O)(CC(=O)CCCCc1ccc2c(n1)CCCC2)OC.NCCCc1ccc2c(n1)NCCC2.Nc1ncccc1C=O.O=C1CCCN1.O=CC(F)(F)F.[Na+].[OH-].
What is the InChIKey of Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide?
The InChIKey is MNRIXCBLCCEANY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO4P.C16H25N3O2.C16H21N3O2.C12H24NO4P.C11H17N3.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.C2HF3O.CH4.Na.H2O/c1-21-23(20,22-2)13-16(19)9-5-4-8-15-12-11-14-7-3-6-10-17(14)18-15;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;3-2(4,5)1-6;;;/h11-12H,3-10,13H2,1-2H3;8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);5-6H,1-4,7-8,12H2,(H,13,14);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);1H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide?
Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2151.48 g/mol, XLogP of 16.53, 27 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-aminopyridine-3-carbaldehyde;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydroquinolin-2-yl)hexan-2-one;methane;pyrrolidin-2-one;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 159619231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159619231 — identifiers, structure, computed properties (public domain)
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