N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide

C27H36N4O6S — CID 46903578

About N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide

N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 46903578) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 46903578
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1
• InChI: InChI=1S/C27H36N4O6S/c1-19-16-31(20(2)18-32)27(33)24-13-21(9-8-12-29(3)4)15-28-26(24)37-25(19)17-30(5)38(34,35)23-11-7-10-22(14-23)36-6/h7,10-11,13-15,19-20,25,32H,12,16-18H2,1-6H3/t19-,20-,25+/m1/s1
• InChIKey: PFCSGZNTMIIGGP-FHAGJXEFSA-N
• XLogP: 1.54
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide (CID 46903578) is N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide is COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1.

What is the InChIKey of N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?

The InChIKey is PFCSGZNTMIIGGP-FHAGJXEFSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-19-16-31(20(2)18-32)27(33)24-13-21(9-8-12-29(3)4)15-28-26(24)37-25(19)17-30(5)38(34,35)23-11-7-10-22(14-23)36-6/h7,10-11,13-15,19-20,25,32H,12,16-18H2,1-6H3/t19-,20-,25+/m1/s1.

What are the key properties of N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?

N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 544.67 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).