3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

C30H30N4O4 — CID 155518125

IUPAC3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H30N4O4/c35-29(36)19-27(21-9-12-25(13-10-21)38-24-6-2-1-3-7-24)34-28-15-14-26(20-32-28)37-18-16-23-11-8-22-5-4-17-31-30(22)33-23/h1-3,6-15,20,27H,4-5,16-19H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyWSAQSLNUSGZKRH-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.88
Rot. Bonds11

About 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (PubChem CID 155518125) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID155518125
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H30N4O4/c35-29(36)19-27(21-9-12-25(13-10-21)38-24-6-2-1-3-7-24)34-28-15-14-26(20-32-28)37-18-16-23-11-8-22-5-4-17-31-30(22)33-23/h1-3,6-15,20,27H,4-5,16-19H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyWSAQSLNUSGZKRH-UHFFFAOYSA-N
XLogP5.88
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 155518125) is 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The InChIKey is WSAQSLNUSGZKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-29(36)19-27(21-9-12-25(13-10-21)38-24-6-2-1-3-7-24)34-28-15-14-26(20-32-28)37-18-16-23-11-8-22-5-4-17-31-30(22)33-23/h1-3,6-15,20,27H,4-5,16-19H2,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 155518125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).