3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C26H35N3O5 — CID 58577855

IUPAC3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCCCCCCNC(=O)N1CC(C)Oc2cc(-c3ccc(OCC(C)(C)C(=O)O)nc3)ccc21
InChIInChI=1S/C26H35N3O5/c1-5-6-7-8-13-27-25(32)29-16-18(2)34-22-14-19(9-11-21(22)29)20-10-12-23(28-15-20)33-17-26(3,4)24(30)31/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyPQRSIHMWCUWSKI-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.12
Rot. Bonds10

About 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 58577855) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID58577855
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCCCCCCNC(=O)N1CC(C)Oc2cc(-c3ccc(OCC(C)(C)C(=O)O)nc3)ccc21
InChIInChI=1S/C26H35N3O5/c1-5-6-7-8-13-27-25(32)29-16-18(2)34-22-14-19(9-11-21(22)29)20-10-12-23(28-15-20)33-17-26(3,4)24(30)31/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyPQRSIHMWCUWSKI-UHFFFAOYSA-N
XLogP5.12
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.12
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 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 58577855) is 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CCCCCCNC(=O)N1CC(C)Oc2cc(-c3ccc(OCC(C)(C)C(=O)O)nc3)ccc21.
What is the InChIKey of 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is PQRSIHMWCUWSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-5-6-7-8-13-27-25(32)29-16-18(2)34-22-14-19(9-11-21(22)29)20-10-12-23(28-15-20)33-17-26(3,4)24(30)31/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 469.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58577855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).