5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

C26H44N10O6 — CID 166002179

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (PubChem CID 166002179) has the molecular formula C26H44N10O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
• PubChem CID: 166002179
• Molecular Formula: C26H44N10O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.34
• IUPAC Name: 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
• SMILES: NC(=O)C1C(NC2CC(C3COC4C(=O)C=C(N5CCOCC5)OC43)ON2)NC(N[C@H]2CCCC[C@H]2N)N2NCNC12
• InChI: InChI=1S/C26H44N10O6/c27-14-3-1-2-4-15(14)31-26-33-24(20(23(28)38)25-29-12-30-36(25)26)32-18-10-17(42-34-18)13-11-40-22-16(37)9-19(41-21(13)22)35-5-7-39-8-6-35/h9,13-15,17-18,20-22,24-26,29-34H,1-8,10-12,27H2,(H2,28,38)/t13?,14-,15+,17?,18?,20?,21?,22?,24?,25?,26?/m1/s1
• InChIKey: MLXYYAXYCJHMAL-SXHZBIGUSA-N
• XLogP: -3.78
• TPSA: 201.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?

The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (CID 166002179) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?

The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is NC(=O)C1C(NC2CC(C3COC4C(=O)C=C(N5CCOCC5)OC43)ON2)NC(N[C@H]2CCCC[C@H]2N)N2NCNC12.

What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?

The InChIKey is MLXYYAXYCJHMAL-SXHZBIGUSA-N. The full InChI is InChI=1S/C26H44N10O6/c27-14-3-1-2-4-15(14)31-26-33-24(20(23(28)38)25-29-12-30-36(25)26)32-18-10-17(42-34-18)13-11-40-22-16(37)9-19(41-21(13)22)35-5-7-39-8-6-35/h9,13-15,17-18,20-22,24-26,29-34H,1-8,10-12,27H2,(H2,28,38)/t13?,14-,15+,17?,18?,20?,21?,22?,24?,25?,26?/m1/s1.

What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide has a molecular weight of 592.70 g/mol, XLogP of -3.78, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl)-1,2-oxazolidin-3-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 166002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).