(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C30H39N3O4 — CID 54620484

About (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54620484) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54620484
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)cc1
• InChI: InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22+,28+/m1/s1
• InChIKey: AZUAACLSGPQINZ-WENCSYSZSA-N
• XLogP: 3.83
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.83
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,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54620484) is (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCC2)O3)cc1.

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

The InChIKey is AZUAACLSGPQINZ-WENCSYSZSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22+,28+/m1/s1.

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

(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 505.66 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54620484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).