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

C30H34N4O3 — CID 155521171

IUPAC3-(3,5-dicyclopropylphenyl)-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)c1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C30H34N4O3/c35-29(36)17-27(24-15-22(19-3-4-19)14-23(16-24)20-5-6-20)34-28-10-9-26(18-32-28)37-13-11-25-8-7-21-2-1-12-31-30(21)33-25/h7-10,14-16,18-20,27H,1-6,11-13,17H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGFFHNLZRKMVIGK-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.84
Rot. Bonds11

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

3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (PubChem CID 155521171) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID155521171
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name3-(3,5-dicyclopropylphenyl)-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)c1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C30H34N4O3/c35-29(36)17-27(24-15-22(19-3-4-19)14-23(16-24)20-5-6-20)34-28-10-9-26(18-32-28)37-13-11-25-8-7-21-2-1-12-31-30(21)33-25/h7-10,14-16,18-20,27H,1-6,11-13,17H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGFFHNLZRKMVIGK-UHFFFAOYSA-N
XLogP5.84
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 155521171) is 3-(3,5-dicyclopropylphenyl)-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-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dicyclopropylphenyl)-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)c1cc(C2CC2)cc(C2CC2)c1.
What is the InChIKey of 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The InChIKey is GFFHNLZRKMVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c35-29(36)17-27(24-15-22(19-3-4-19)14-23(16-24)20-5-6-20)34-28-10-9-26(18-32-28)37-13-11-25-8-7-21-2-1-12-31-30(21)33-25/h7-10,14-16,18-20,27H,1-6,11-13,17H2,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid has a molecular weight of 498.63 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dicyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 155521171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).