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

C25H37N3O4 — CID 54631035

IUPAC(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCCC1
InChIInChI=1S/C25H37N3O4/c1-17-13-28(18(2)16-29)25(31)22-11-21(10-9-19(3)30)12-26-24(22)32-23(17)15-27(4)14-20-7-5-6-8-20/h11-12,17-20,23,29-30H,5-8,13-16H2,1-4H3/t17-,18+,19-,23+/m1/s1
InChIKeyIQQWQLJGOQFGIW-KCESLBEFSA-N
MW443.59 g/mol
LogP2.16
Rot. Bonds6

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

(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54631035) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-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]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54631035
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCCC1
InChIInChI=1S/C25H37N3O4/c1-17-13-28(18(2)16-29)25(31)22-11-21(10-9-19(3)30)12-26-24(22)32-23(17)15-27(4)14-20-7-5-6-8-20/h11-12,17-20,23,29-30H,5-8,13-16H2,1-4H3/t17-,18+,19-,23+/m1/s1
InChIKeyIQQWQLJGOQFGIW-KCESLBEFSA-N
XLogP2.16
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one with MolForge

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Related Compounds

(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627116
(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627111
(2R,3S)-8-(2-cyclohexylethynyl)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624287
(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
(2S,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 54620488
(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630281
(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630285
2-cyclopropyl-N-[[(2R,3S)-8-[(3R)-3-hydroxybut-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]-N-methylacetamide
CID 54623063
2-(dimethylamino)-N-[[(2R,3R)-8-[(3R)-3-hydroxybut-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]-N-methylacetamide
CID 54621142
2-(dimethylamino)-N-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-N-methylacetamide
CID 54621147
2-(dimethylamino)-N-[[(2R,3R)-8-[(3S)-3-hydroxybut-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]-N-methylacetamide
CID 54621143
2-(dimethylamino)-N-[[(2R,3S)-8-[(3R)-3-hydroxybut-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]-N-methylacetamide
CID 54621146

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-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]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54631035) is (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-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]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-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]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCCC1.
What is the InChIKey of (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is IQQWQLJGOQFGIW-KCESLBEFSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-17-13-28(18(2)16-29)25(31)22-11-21(10-9-19(3)30)12-26-24(22)32-23(17)15-27(4)14-20-7-5-6-8-20/h11-12,17-20,23,29-30H,5-8,13-16H2,1-4H3/t17-,18+,19-,23+/m1/s1.
What are the key properties of (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 443.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54631035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).