3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

C25H26N2O4 — CID 126618725

IUPAC3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESCOc1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C25H26N2O4/c1-30-24-15-20(31-17-18-5-3-2-4-6-18)8-9-21(24)23-10-7-19-16-27(14-12-25(28)29)13-11-22(19)26-23/h2-10,15H,11-14,16-17H2,1H3,(H,28,29)
InChIKeyYEIFCVMUVQFVKA-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.17
Rot. Bonds8

About 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (PubChem CID 126618725) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
PubChem CID126618725
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESCOc1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C25H26N2O4/c1-30-24-15-20(31-17-18-5-3-2-4-6-18)8-9-21(24)23-10-7-19-16-27(14-12-25(28)29)13-11-22(19)26-23/h2-10,15H,11-14,16-17H2,1H3,(H,28,29)
InChIKeyYEIFCVMUVQFVKA-UHFFFAOYSA-N
XLogP4.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (CID 126618725) is 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is COc1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2.
What is the InChIKey of 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The InChIKey is YEIFCVMUVQFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-24-15-20(31-17-18-5-3-2-4-6-18)8-9-21(24)23-10-7-19-16-27(14-12-25(28)29)13-11-22(19)26-23/h2-10,15H,11-14,16-17H2,1H3,(H,28,29).
What are the key properties of 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is sourced from PubChem (CID 126618725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).