(2R,3S)-8-(2-cyclopropylethynyl)-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

C26H32N4O3 — CID 46903575

IUPAC(2R,3S)-8-(2-cyclopropylethynyl)-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
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O
InChIInChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-22(7-6-20-4-5-20)13-28-25(23)33-24(18)16-29(3)15-21-8-10-27-11-9-21/h8-13,18-20,24,31H,4-5,14-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyPZOVVHZKRXAXNY-GLDPYIMESA-N
MW448.57 g/mol
LogP2.59
Rot. Bonds6

About (2R,3S)-8-(2-cyclopropylethynyl)-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

(2R,3S)-8-(2-cyclopropylethynyl)-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 (PubChem CID 46903575) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2R,3S)-8-(2-cyclopropylethynyl)-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.

Molecular Properties

Compound Name(2R,3S)-8-(2-cyclopropylethynyl)-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
PubChem CID46903575
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(2R,3S)-8-(2-cyclopropylethynyl)-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
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O
InChIInChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-22(7-6-20-4-5-20)13-28-25(23)33-24(18)16-29(3)15-21-8-10-27-11-9-21/h8-13,18-20,24,31H,4-5,14-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyPZOVVHZKRXAXNY-GLDPYIMESA-N
XLogP2.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-8-(2-cyclopropylethynyl)-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?
The IUPAC name of (2R,3S)-8-(2-cyclopropylethynyl)-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 46903575) is (2R,3S)-8-(2-cyclopropylethynyl)-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.
What is the SMILES notation for (2R,3S)-8-(2-cyclopropylethynyl)-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?
The canonical SMILES for (2R,3S)-8-(2-cyclopropylethynyl)-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 is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O.
What is the InChIKey of (2R,3S)-8-(2-cyclopropylethynyl)-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?
The InChIKey is PZOVVHZKRXAXNY-GLDPYIMESA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-22(7-6-20-4-5-20)13-28-25(23)33-24(18)16-29(3)15-21-8-10-27-11-9-21/h8-13,18-20,24,31H,4-5,14-17H2,1-3H3/t18-,19+,24-/m0/s1.
What are the key properties of (2R,3S)-8-(2-cyclopropylethynyl)-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?
(2R,3S)-8-(2-cyclopropylethynyl)-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 has a molecular weight of 448.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-8-(2-cyclopropylethynyl)-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 is sourced from PubChem (CID 46903575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).