7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde

C18H17ClN4O3 — CID 86658114

About 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde

7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde (PubChem CID 86658114) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
• PubChem CID: 86658114
• Molecular Formula: C18H17ClN4O3
• Molecular Weight: 372.81 g/mol
• Exact Mass: 372.10
• IUPAC Name: 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
• SMILES: C[C@@H]1CN(c2c(C=O)nc3c(-c4ccccn4)noc3c2Cl)C[C@H](C)O1
• InChI: InChI=1S/C18H17ClN4O3/c1-10-7-23(8-11(2)25-10)17-13(9-24)21-16-15(12-5-3-4-6-20-12)22-26-18(16)14(17)19/h3-6,9-11H,7-8H2,1-2H3/t10-,11+
• InChIKey: GVXJSGGRJIDOGY-PHIMTYICSA-N
• XLogP: 3.36
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.81
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?

The IUPAC name of 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde (CID 86658114) is 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde.

What is the SMILES notation for 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?

The canonical SMILES for 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)nc3c(-c4ccccn4)noc3c2Cl)C[C@H](C)O1.

What is the InChIKey of 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?

The InChIKey is GVXJSGGRJIDOGY-PHIMTYICSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-10-7-23(8-11(2)25-10)17-13(9-24)21-16-15(12-5-3-4-6-20-12)22-26-18(16)14(17)19/h3-6,9-11H,7-8H2,1-2H3/t10-,11+.

What are the key properties of 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?

7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde has a molecular weight of 372.81 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 86658114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).