(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

C27H39N3O3 — CID 54624287

IUPAC(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
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@H]1CN(C)CC1CC1
InChIInChI=1S/C27H39N3O3/c1-19-15-30(20(2)18-31)27(32)24-13-23(12-9-21-7-5-4-6-8-21)14-28-26(24)33-25(19)17-29(3)16-22-10-11-22/h13-14,19-22,25,31H,4-8,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1
InChIKeyQJYOMXGEQOJMOV-RLSLOFABSA-N
MW453.63 g/mol
LogP3.58
Rot. Bonds6

About (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

(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 (PubChem CID 54624287) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54624287
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name(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
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@H]1CN(C)CC1CC1
InChIInChI=1S/C27H39N3O3/c1-19-15-30(20(2)18-31)27(32)24-13-23(12-9-21-7-5-4-6-8-21)14-28-26(24)33-25(19)17-29(3)16-22-10-11-22/h13-14,19-22,25,31H,4-8,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1
InChIKeyQJYOMXGEQOJMOV-RLSLOFABSA-N
XLogP3.58
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-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 54624129
(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
N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54620269
(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
(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628479
(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628480
(2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621387
(2R,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621391
N-[[(2S,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54630883
(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630918
1-[[(2S,3S)-8-(2-cyclohexylethynyl)-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-cyclopentyl-1-methylurea
CID 54623375

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@H]1CN(C)CC1CC1.
What is the InChIKey of (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?
The InChIKey is QJYOMXGEQOJMOV-RLSLOFABSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-19-15-30(20(2)18-31)27(32)24-13-23(12-9-21-7-5-4-6-8-21)14-28-26(24)33-25(19)17-29(3)16-22-10-11-22/h13-14,19-22,25,31H,4-8,10-11,15-18H2,1-3H3/t19-,20-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54624287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).