2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid

C26H27N3O5 — CID 46926792

IUPAC2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C26H27N3O5/c1-17-15-29(25(32)28-20-7-5-4-6-8-20)21-11-9-18(13-22(21)34-17)19-10-12-23(27-14-19)33-16-26(2,3)24(30)31/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyOLROHKZBJJCTOP-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.06
Rot. Bonds6

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

2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 46926792) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID46926792
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C26H27N3O5/c1-17-15-29(25(32)28-20-7-5-4-6-8-20)21-11-9-18(13-22(21)34-17)19-10-12-23(27-14-19)33-16-26(2,3)24(30)31/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyOLROHKZBJJCTOP-UHFFFAOYSA-N
XLogP5.06
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid (CID 46926792) is 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid is CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is OLROHKZBJJCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-15-29(25(32)28-20-7-5-4-6-8-20)21-11-9-18(13-22(21)34-17)19-10-12-23(27-14-19)33-16-26(2,3)24(30)31/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 461.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 46926792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).