(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C26H34N4O3 — CID 54630499

About (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54630499) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54630499
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccn1)O2
• InChI: InChI=1S/C26H34N4O3/c1-18(2)9-10-21-12-23-25(28-13-21)33-24(16-29(5)15-22-8-6-7-11-27-22)19(3)14-30(26(23)32)20(4)17-31/h6-8,11-13,18-20,24,31H,14-17H2,1-5H3/t19-,20+,24-/m0/s1
• InChIKey: LFAMJYKWWBHGNU-ROKPMTFOSA-N
• XLogP: 2.84
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54630499) is (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccn1)O2.

What is the InChIKey of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is LFAMJYKWWBHGNU-ROKPMTFOSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18(2)9-10-21-12-23-25(28-13-21)33-24(16-29(5)15-22-8-6-7-11-27-22)19(3)14-30(26(23)32)20(4)17-31/h6-8,11-13,18-20,24,31H,14-17H2,1-5H3/t19-,20+,24-/m0/s1.

What are the key properties of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 450.58 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54630499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).