methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate

C21H26N2O5 — CID 138475294

IUPACmethyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(C[C@@H]2OCCCN2C=O)C(C)=C(OCc2ccccc2)C1
InChIInChI=1S/C21H26N2O5/c1-16-19(28-14-17-7-4-3-5-8-17)11-18(21(25)26-2)12-23(16)13-20-22(15-24)9-6-10-27-20/h3-5,7-8,12,15,20H,6,9-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyCTNJCDSTJMPLQM-FQEVSTJZSA-N
MW386.45 g/mol
LogP2.40
Rot. Bonds7

About methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate

methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate (PubChem CID 138475294) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate
PubChem CID138475294
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(C[C@@H]2OCCCN2C=O)C(C)=C(OCc2ccccc2)C1
InChIInChI=1S/C21H26N2O5/c1-16-19(28-14-17-7-4-3-5-8-17)11-18(21(25)26-2)12-23(16)13-20-22(15-24)9-6-10-27-20/h3-5,7-8,12,15,20H,6,9-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyCTNJCDSTJMPLQM-FQEVSTJZSA-N
XLogP2.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate (CID 138475294) is methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate is COC(=O)C1=CN(C[C@@H]2OCCCN2C=O)C(C)=C(OCc2ccccc2)C1.
What is the InChIKey of methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate?
The InChIKey is CTNJCDSTJMPLQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-16-19(28-14-17-7-4-3-5-8-17)11-18(21(25)26-2)12-23(16)13-20-22(15-24)9-6-10-27-20/h3-5,7-8,12,15,20H,6,9-11,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate?
methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate is sourced from PubChem (CID 138475294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).