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

C30H39N3O5 — CID 46903572

IUPAC(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCOc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)cc1
InChIInChI=1S/C30H39N3O5/c1-21-17-33(22(2)20-34)30(35)27-15-25(6-5-23-7-9-26(36-4)10-8-23)16-31-29(27)38-28(21)19-32(3)18-24-11-13-37-14-12-24/h7-10,15-16,21-22,24,28,34H,11-14,17-20H2,1-4H3/t21-,22+,28-/m1/s1
InChIKeyGXOCMZQOSRLXNH-RZIGYZOXSA-N
MW521.66 g/mol
LogP3.07
Rot. Bonds7

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

(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 46903572) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID46903572
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCOc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)cc1
InChIInChI=1S/C30H39N3O5/c1-21-17-33(22(2)20-34)30(35)27-15-25(6-5-23-7-9-26(36-4)10-8-23)16-31-29(27)38-28(21)19-32(3)18-24-11-13-37-14-12-24/h7-10,15-16,21-22,24,28,34H,11-14,17-20H2,1-4H3/t21-,22+,28-/m1/s1
InChIKeyGXOCMZQOSRLXNH-RZIGYZOXSA-N
XLogP3.07
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 46903572) is (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]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)CC2CCOCC2)O3)cc1.
What is the InChIKey of (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is GXOCMZQOSRLXNH-RZIGYZOXSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-21-17-33(22(2)20-34)30(35)27-15-25(6-5-23-7-9-26(36-4)10-8-23)16-31-29(27)38-28(21)19-32(3)18-24-11-13-37-14-12-24/h7-10,15-16,21-22,24,28,34H,11-14,17-20H2,1-4H3/t21-,22+,28-/m1/s1.
What are the key properties of (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 521.66 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 46903572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).