2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid

C26H27N3O5 — CID 67370729

IUPAC2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid
SMILESCc1ccc(N2CCOc3c(C(=O)Nc4cccc(C(=O)O)c4OCC(C)C)cccc32)nc1
InChIInChI=1S/C26H27N3O5/c1-16(2)15-34-23-19(26(31)32)7-4-8-20(23)28-25(30)18-6-5-9-21-24(18)33-13-12-29(21)22-11-10-17(3)14-27-22/h4-11,14,16H,12-13,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyRSKSPIJRMSDPKG-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.91
Rot. Bonds7

About 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid

2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid (PubChem CID 67370729) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid
PubChem CID67370729
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid
SMILESCc1ccc(N2CCOc3c(C(=O)Nc4cccc(C(=O)O)c4OCC(C)C)cccc32)nc1
InChIInChI=1S/C26H27N3O5/c1-16(2)15-34-23-19(26(31)32)7-4-8-20(23)28-25(30)18-6-5-9-21-24(18)33-13-12-29(21)22-11-10-17(3)14-27-22/h4-11,14,16H,12-13,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyRSKSPIJRMSDPKG-UHFFFAOYSA-N
XLogP4.91
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid?
The IUPAC name of 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid (CID 67370729) is 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid is Cc1ccc(N2CCOc3c(C(=O)Nc4cccc(C(=O)O)c4OCC(C)C)cccc32)nc1.
What is the InChIKey of 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid?
The InChIKey is RSKSPIJRMSDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16(2)15-34-23-19(26(31)32)7-4-8-20(23)28-25(30)18-6-5-9-21-24(18)33-13-12-29(21)22-11-10-17(3)14-27-22/h4-11,14,16H,12-13,15H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid?
2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid has a molecular weight of 461.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid is sourced from PubChem (CID 67370729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).