(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde

C19H22N4O5 — CID 142733881

IUPAC(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde
SMILESCOc1ncc(N2CCOc3cnc(O[C@H]4CCN(C=O)C4)cc32)cc1CO
InChIInChI=1S/C19H22N4O5/c1-26-19-13(11-24)6-14(8-21-19)23-4-5-27-17-9-20-18(7-16(17)23)28-15-2-3-22(10-15)12-25/h6-9,12,15,24H,2-5,10-11H2,1H3/t15-/m0/s1
InChIKeyIYZNSPVFHJIPQD-HNNXBMFYSA-N
MW386.41 g/mol
LogP1.12
Rot. Bonds6

About (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde

(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde (PubChem CID 142733881) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde
PubChem CID142733881
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde
SMILESCOc1ncc(N2CCOc3cnc(O[C@H]4CCN(C=O)C4)cc32)cc1CO
InChIInChI=1S/C19H22N4O5/c1-26-19-13(11-24)6-14(8-21-19)23-4-5-27-17-9-20-18(7-16(17)23)28-15-2-3-22(10-15)12-25/h6-9,12,15,24H,2-5,10-11H2,1H3/t15-/m0/s1
InChIKeyIYZNSPVFHJIPQD-HNNXBMFYSA-N
XLogP1.12
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde (CID 142733881) is (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde is COc1ncc(N2CCOc3cnc(O[C@H]4CCN(C=O)C4)cc32)cc1CO.
What is the InChIKey of (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?
The InChIKey is IYZNSPVFHJIPQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-26-19-13(11-24)6-14(8-21-19)23-4-5-27-17-9-20-18(7-16(17)23)28-15-2-3-22(10-15)12-25/h6-9,12,15,24H,2-5,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?
(3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde has a molecular weight of 386.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[5-(hydroxymethyl)-6-methoxy-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 142733881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).