6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
C32H46N8O7 — CID 158544502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1ccc(N)nc1.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C16H22N4O3.C10H18N2O2.C6H6N2O2/c1-16(2,3)23-15(22)20-9-11-6-12(20)8-19(11)14(21)10-4-5-13(17)18-7-10;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;7-5-2-1-4(3-8-5)6(9)10/h4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);7-8,11H,4-6H2,1-3H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyHOYCDCMMADEYQG-UHFFFAOYSA-N
MW654.77 g/mol
LogP2.83
Rot. Bonds2
About 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158544502) has the molecular formula C32H46N8O7 and a molecular weight of 654.77 g/mol. Its IUPAC name is 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
|---|---|
| PubChem CID | 158544502 |
| Molecular Formula | C32H46N8O7 |
| Molecular Weight | 654.77 g/mol |
| Exact Mass | 654.35 |
| IUPAC Name | 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1ccc(N)nc1.Nc1ccc(C(=O)O)cn1 |
| InChI | InChI=1S/C16H22N4O3.C10H18N2O2.C6H6N2O2/c1-16(2,3)23-15(22)20-9-11-6-12(20)8-19(11)14(21)10-4-5-13(17)18-7-10;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;7-5-2-1-4(3-8-5)6(9)10/h4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);7-8,11H,4-6H2,1-3H3;1-3H,(H2,7,8)(H,9,10) |
| InChIKey | HOYCDCMMADEYQG-UHFFFAOYSA-N |
| XLogP | 2.83 |
| TPSA | 206.54 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 654.77 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 158544502) is 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2.CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1ccc(N)nc1.Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HOYCDCMMADEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.C10H18N2O2.C6H6N2O2/c1-16(2,3)23-15(22)20-9-11-6-12(20)8-19(11)14(21)10-4-5-13(17)18-7-10;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;7-5-2-1-4(3-8-5)6(9)10/h4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);7-8,11H,4-6H2,1-3H3;1-3H,(H2,7,8)(H,9,10).
What are the key properties of 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 654.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158544502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158544502 — identifiers, structure, computed properties (public domain)
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