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

C25H27N5O4 — CID 10195326

IUPAC3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1cccnc1
InChIInChI=1S/C25H27N5O4/c31-24-17-34-22-14-19(29-20(15-25(32)33)18-6-5-10-26-16-18)8-9-21(22)30(24)13-4-3-12-28-23-7-1-2-11-27-23/h1-2,5-11,14,16,20,29H,3-4,12-13,15,17H2,(H,27,28)(H,32,33)
InChIKeyQBBDBJFWCBBFQK-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.72
Rot. Bonds11

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

3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10195326) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10195326
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1cccnc1
InChIInChI=1S/C25H27N5O4/c31-24-17-34-22-14-19(29-20(15-25(32)33)18-6-5-10-26-16-18)8-9-21(22)30(24)13-4-3-12-28-23-7-1-2-11-27-23/h1-2,5-11,14,16,20,29H,3-4,12-13,15,17H2,(H,27,28)(H,32,33)
InChIKeyQBBDBJFWCBBFQK-UHFFFAOYSA-N
XLogP3.72
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
CID 10127029
3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10127084
ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid
CID 91588017
3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
CID 11785781
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
CID 10387647
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10187651
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 12052646

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid (CID 10195326) is 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCCNc1ccccn1)c1cccnc1.
What is the InChIKey of 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is QBBDBJFWCBBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-24-17-34-22-14-19(29-20(15-25(32)33)18-6-5-10-26-16-18)8-9-21(22)30(24)13-4-3-12-28-23-7-1-2-11-27-23/h1-2,5-11,14,16,20,29H,3-4,12-13,15,17H2,(H,27,28)(H,32,33).
What are the key properties of 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 461.52 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10195326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).