5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one

C34H39N3O5 — CID 177247339

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one (PubChem CID 177247339) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one
• PubChem CID: 177247339
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one
• SMILES: C#CCNc1ccc(OCCCCOCCCCOc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)cc1
• InChI: InChI=1S/C34H39N3O5/c1-4-18-35-30-13-15-31(16-14-30)40-21-7-5-19-39-20-6-8-22-41-32-11-9-10-28(23-32)24-37-25-29(12-17-33(37)38)34-26(2)36-42-27(34)3/h1,9-17,23,25,35H,5-8,18-22,24H2,2-3H3
• InChIKey: KPDWKXSJKUCJCP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one?

The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one (CID 177247339) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one.

What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one?

The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one is C#CCNc1ccc(OCCCCOCCCCOc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)cc1.

What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one?

The InChIKey is KPDWKXSJKUCJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-4-18-35-30-13-15-31(16-14-30)40-21-7-5-19-39-20-6-8-22-41-32-11-9-10-28(23-32)24-37-25-29(12-17-33(37)38)34-26(2)36-42-27(34)3/h1,9-17,23,25,35H,5-8,18-22,24H2,2-3H3.

What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one?

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one has a molecular weight of 569.70 g/mol, XLogP of 6.25, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[3-[4-[4-[4-(prop-2-ynylamino)phenoxy]butoxy]butoxy]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 177247339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).