3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid

C30H28N4O5 — CID 11785781

IUPAC3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Oc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)(c1ccccc1)c1cccnc1
InChIInChI=1S/C30H28N4O5/c35-28-21-38-26-18-24(12-13-25(26)34(28)17-7-16-33-27-11-4-5-15-32-27)39-30(19-29(36)37,22-8-2-1-3-9-22)23-10-6-14-31-20-23/h1-6,8-15,18,20H,7,16-17,19,21H2,(H,32,33)(H,36,37)
InChIKeyMVEWYECTSQGURL-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.50
Rot. Bonds11

About 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid

3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid (PubChem CID 11785781) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
PubChem CID11785781
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Oc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)(c1ccccc1)c1cccnc1
InChIInChI=1S/C30H28N4O5/c35-28-21-38-26-18-24(12-13-25(26)34(28)17-7-16-33-27-11-4-5-15-32-27)39-30(19-29(36)37,22-8-2-1-3-9-22)23-10-6-14-31-20-23/h1-6,8-15,18,20H,7,16-17,19,21H2,(H,32,33)(H,36,37)
InChIKeyMVEWYECTSQGURL-UHFFFAOYSA-N
XLogP4.50
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid (CID 11785781) is 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid is O=C(O)CC(Oc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)(c1ccccc1)c1cccnc1.
What is the InChIKey of 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is MVEWYECTSQGURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c35-28-21-38-26-18-24(12-13-25(26)34(28)17-7-16-33-27-11-4-5-15-32-27)39-30(19-29(36)37,22-8-2-1-3-9-22)23-10-6-14-31-20-23/h1-6,8-15,18,20H,7,16-17,19,21H2,(H,32,33)(H,36,37).
What are the key properties of 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid?
3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 524.58 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 11785781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).