3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

C32H29N3O4 — CID 22507071

IUPAC3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
SMILESO=C(O)CC(c1cncc(-c2ccccc2)c1)c1coc2cc(OCCc3ccc4c(n3)NCCC4)ccc12
InChIInChI=1S/C32H29N3O4/c36-31(37)17-28(24-15-23(18-33-19-24)21-5-2-1-3-6-21)29-20-39-30-16-26(10-11-27(29)30)38-14-12-25-9-8-22-7-4-13-34-32(22)35-25/h1-3,5-6,8-11,15-16,18-20,28H,4,7,12-14,17H2,(H,34,35)(H,36,37)
InChIKeyYWZUNRWMJOMZSZ-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.48
Rot. Bonds9

About 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (PubChem CID 22507071) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
PubChem CID22507071
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
SMILESO=C(O)CC(c1cncc(-c2ccccc2)c1)c1coc2cc(OCCc3ccc4c(n3)NCCC4)ccc12
InChIInChI=1S/C32H29N3O4/c36-31(37)17-28(24-15-23(18-33-19-24)21-5-2-1-3-6-21)29-20-39-30-16-26(10-11-27(29)30)38-14-12-25-9-8-22-7-4-13-34-32(22)35-25/h1-3,5-6,8-11,15-16,18-20,28H,4,7,12-14,17H2,(H,34,35)(H,36,37)
InChIKeyYWZUNRWMJOMZSZ-UHFFFAOYSA-N
XLogP6.48
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (CID 22507071) is 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is O=C(O)CC(c1cncc(-c2ccccc2)c1)c1coc2cc(OCCc3ccc4c(n3)NCCC4)ccc12.
What is the InChIKey of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The InChIKey is YWZUNRWMJOMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c36-31(37)17-28(24-15-23(18-33-19-24)21-5-2-1-3-6-21)29-20-39-30-16-26(10-11-27(29)30)38-14-12-25-9-8-22-7-4-13-34-32(22)35-25/h1-3,5-6,8-11,15-16,18-20,28H,4,7,12-14,17H2,(H,34,35)(H,36,37).
What are the key properties of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 22507071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).