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

C24H25ClN4O3 — CID 155567527

IUPAC3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C24H25ClN4O3/c25-18-6-3-16(4-7-18)21(14-23(30)31)29-22-10-9-20(15-27-22)32-13-11-19-8-5-17-2-1-12-26-24(17)28-19/h3-10,15,21H,1-2,11-14H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyCLZGDNHRVKJUHQ-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.74
Rot. Bonds9

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

3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (PubChem CID 155567527) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID155567527
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C24H25ClN4O3/c25-18-6-3-16(4-7-18)21(14-23(30)31)29-22-10-9-20(15-27-22)32-13-11-19-8-5-17-2-1-12-26-24(17)28-19/h3-10,15,21H,1-2,11-14H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyCLZGDNHRVKJUHQ-UHFFFAOYSA-N
XLogP4.74
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-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-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 155567527) is 3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The InChIKey is CLZGDNHRVKJUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-18-6-3-16(4-7-18)21(14-23(30)31)29-22-10-9-20(15-27-22)32-13-11-19-8-5-17-2-1-12-26-24(17)28-19/h3-10,15,21H,1-2,11-14H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid has a molecular weight of 452.94 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 155567527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).