4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid

C27H29N3O4 — CID 10173879

IUPAC4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1ccccc1
InChIInChI=1S/C27H29N3O4/c31-26-19-34-24-17-20(16-22(18-27(32)33)21-8-2-1-3-9-21)11-12-23(24)30(26)15-7-6-14-29-25-10-4-5-13-28-25/h1-5,8-13,17,22H,6-7,14-16,18-19H2,(H,28,29)(H,32,33)
InChIKeyRJGLLYGYYGQUPX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.50
Rot. Bonds11

About 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid

4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid (PubChem CID 10173879) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid
PubChem CID10173879
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1ccccc1
InChIInChI=1S/C27H29N3O4/c31-26-19-34-24-17-20(16-22(18-27(32)33)21-8-2-1-3-9-21)11-12-23(24)30(26)15-7-6-14-29-25-10-4-5-13-28-25/h1-5,8-13,17,22H,6-7,14-16,18-19H2,(H,28,29)(H,32,33)
InChIKeyRJGLLYGYYGQUPX-UHFFFAOYSA-N
XLogP4.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid?
The IUPAC name of 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid (CID 10173879) is 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid.
What is the SMILES notation for 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid?
The canonical SMILES for 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid is O=C(O)CC(Cc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1ccccc1.
What is the InChIKey of 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid?
The InChIKey is RJGLLYGYYGQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26-19-34-24-17-20(16-22(18-27(32)33)21-8-2-1-3-9-21)11-12-23(24)30(26)15-7-6-14-29-25-10-4-5-13-28-25/h1-5,8-13,17,22H,6-7,14-16,18-19H2,(H,28,29)(H,32,33).
What are the key properties of 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid?
4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid is sourced from PubChem (CID 10173879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).