2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile

C27H25N5O5 — CID 86290469

IUPAC2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile
SMILESCOc1cccc(-c2cccc(CNCC[C@H]3CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O3)c2)c1C#N
InChIInChI=1S/C27H25N5O5/c1-35-22-7-3-6-20(21(22)13-28)18-5-2-4-17(12-18)14-29-11-10-19-15-32(27(34)37-19)24-9-8-23-26(30-24)31-25(33)16-36-23/h2-9,12,19,29H,10-11,14-16H2,1H3,(H,30,31,33)/t19-/m0/s1
InChIKeyQKFNGWFGHSTIRL-IBGZPJMESA-N
MW499.53 g/mol
LogP3.46
Rot. Bonds8

About 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile

2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile (PubChem CID 86290469) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile
PubChem CID86290469
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile
SMILESCOc1cccc(-c2cccc(CNCC[C@H]3CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O3)c2)c1C#N
InChIInChI=1S/C27H25N5O5/c1-35-22-7-3-6-20(21(22)13-28)18-5-2-4-17(12-18)14-29-11-10-19-15-32(27(34)37-19)24-9-8-23-26(30-24)31-25(33)16-36-23/h2-9,12,19,29H,10-11,14-16H2,1H3,(H,30,31,33)/t19-/m0/s1
InChIKeyQKFNGWFGHSTIRL-IBGZPJMESA-N
XLogP3.46
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile (CID 86290469) is 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile is COc1cccc(-c2cccc(CNCC[C@H]3CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O3)c2)c1C#N.
What is the InChIKey of 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile?
The InChIKey is QKFNGWFGHSTIRL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25N5O5/c1-35-22-7-3-6-20(21(22)13-28)18-5-2-4-17(12-18)14-29-11-10-19-15-32(27(34)37-19)24-9-8-23-26(30-24)31-25(33)16-36-23/h2-9,12,19,29H,10-11,14-16H2,1H3,(H,30,31,33)/t19-/m0/s1.
What are the key properties of 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile?
2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile has a molecular weight of 499.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-[[2-[(5S)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 86290469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).