6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C27H38N6O7 — CID 159126562

IUPAC6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cn1.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C21H32N4O5.C6H6N2O2/c1-20(2,3)29-18(27)24-16-8-7-14(13-22-16)17(26)23-15-9-11-25(12-10-15)19(28)30-21(4,5)6;7-5-2-1-4(3-8-5)6(9)10/h7-8,13,15H,9-12H2,1-6H3,(H,23,26)(H,22,24,27);1-3H,(H2,7,8)(H,9,10)
InChIKeyKGITVPJXECEFSA-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.92
Rot. Bonds4

About 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 159126562) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID159126562
Molecular FormulaC27H38N6O7
Molecular Weight558.64 g/mol
Exact Mass558.28
IUPAC Name6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cn1.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C21H32N4O5.C6H6N2O2/c1-20(2,3)29-18(27)24-16-8-7-14(13-22-16)17(26)23-15-9-11-25(12-10-15)19(28)30-21(4,5)6;7-5-2-1-4(3-8-5)6(9)10/h7-8,13,15H,9-12H2,1-6H3,(H,23,26)(H,22,24,27);1-3H,(H2,7,8)(H,9,10)
InChIKeyKGITVPJXECEFSA-UHFFFAOYSA-N
XLogP3.92
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 159126562) is 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cn1.Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is KGITVPJXECEFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5.C6H6N2O2/c1-20(2,3)29-18(27)24-16-8-7-14(13-22-16)17(26)23-15-9-11-25(12-10-15)19(28)30-21(4,5)6;7-5-2-1-4(3-8-5)6(9)10/h7-8,13,15H,9-12H2,1-6H3,(H,23,26)(H,22,24,27);1-3H,(H2,7,8)(H,9,10).
What are the key properties of 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 3.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminopyridine-3-carboxylic acid;tert-butyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159126562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).