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

C27H25N3O4 — CID 46926794

IUPAC2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
InChIInChI=1S/C27H25N3O4/c1-17-13-22(25(31)30-20-7-5-4-6-8-20)21-11-9-18(14-23(21)29-17)19-10-12-24(28-15-19)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyGRMDIAZNKAUWLE-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.35
Rot. Bonds7

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

2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 46926794) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID46926794
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
InChIInChI=1S/C27H25N3O4/c1-17-13-22(25(31)30-20-7-5-4-6-8-20)21-11-9-18(14-23(21)29-17)19-10-12-24(28-15-19)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyGRMDIAZNKAUWLE-UHFFFAOYSA-N
XLogP5.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.35
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)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid (CID 46926794) is 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is GRMDIAZNKAUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-13-22(25(31)30-20-7-5-4-6-8-20)21-11-9-18(14-23(21)29-17)19-10-12-24(28-15-19)34-16-27(2,3)26(32)33/h4-15H,16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[2-methyl-4-(phenylcarbamoyl)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 455.51 g/mol, XLogP of 5.35, 7 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)quinolin-7-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 46926794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).